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Benzodioxoles

Aromatic organic heterocyclic compounds that consist of a benzene containing the methylenedioxy functional group; methylenedioxy functional groups have two oxygen atoms connected to a methylene bridge.

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1

5-Vinylbenzo[d][1,3]dioxole (stabilized with TBC), TRC

CAS: 7315-32-4 Molecular Formula: C9H8O2 Molecular Weight (g/mol): 148.16 IUPAC Name: 5-ethenyl-1,3-benzodioxole SMILES: C=Cc1ccc2OCOc2c1

CAS 7315-32-4
Molecular Weight (g/mol) 148.16
SMILES C=Cc1ccc2OCOc2c1
IUPAC Name 5-ethenyl-1,3-benzodioxole
Molecular Formula C9H8O2
2

2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile, TRC

CAS: 68119-31-3 Molecular Formula: C9H5NO2F2 Molecular Weight (g/mol): 197.14 SMILES: FC1(F)Oc2ccc(CC#N)cc2O1

CAS 68119-31-3
Molecular Weight (g/mol) 197.14
SMILES FC1(F)Oc2ccc(CC#N)cc2O1
Molecular Formula C9H5NO2F2
3

1,3-Benzodioxol-4-ylmethanol, 97%, Thermo Scientific™

CAS: 769-30-2 Molecular Formula: C8H8O3 Molecular Weight (g/mol): 152.149 MDL Number: MFCD02681980 InChI Key: XVCMMPXFVAHHQN-UHFFFAOYSA-N Synonym: benzo d 1,3 dioxol-4-ylmethanol,1,3-benzodioxole-4-methanol,2h-1,3-benzodioxol-4-ylmethanol,benzo 1,3 dioxol-4-yl-methanol,1,3-benzodioxol-4-yl-methanol,1,3-benzodioxol-4-yl methanol,2,3-methylenedioxy benzyl alcohol,4-hydroxymethyl-1,3-benzodioxole,benzo d 1,3 dioxol-7-yl methanol,2h-benzo d 1,3-dioxolen-4-ylmethan-1-ol PubChem CID: 2776187 IUPAC Name: 1,3-benzodioxol-4-ylmethanol SMILES: C1OC2=CC=CC(=C2O1)CO

PubChem CID 2776187
CAS 769-30-2
Molecular Weight (g/mol) 152.149
MDL Number MFCD02681980
SMILES C1OC2=CC=CC(=C2O1)CO
Synonym benzo d 1,3 dioxol-4-ylmethanol,1,3-benzodioxole-4-methanol,2h-1,3-benzodioxol-4-ylmethanol,benzo 1,3 dioxol-4-yl-methanol,1,3-benzodioxol-4-yl-methanol,1,3-benzodioxol-4-yl methanol,2,3-methylenedioxy benzyl alcohol,4-hydroxymethyl-1,3-benzodioxole,benzo d 1,3 dioxol-7-yl methanol,2h-benzo d 1,3-dioxolen-4-ylmethan-1-ol
IUPAC Name 1,3-benzodioxol-4-ylmethanol
InChI Key XVCMMPXFVAHHQN-UHFFFAOYSA-N
Molecular Formula C8H8O3
4

3,4-(Methylenedioxy)phenylglyoxal hydrate, 97%, dry wt basis

CAS: 65709-23-1 Molecular Formula: C9H6O4 Molecular Weight (g/mol): 178.14 MDL Number: MFCD03411518 InChI Key: OUCBKIWZWGSDJL-UHFFFAOYSA-N Synonym: 3,4-methylenedioxyphenylglyoxal hydrate,2-benzo d 1,3 dioxol-5-yl-2-oxoacetaldehyde hydrate,3,4-methylenedioxy phenylglyoxal hydrate,2-2h-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,pubchem12143,benzo d 1,3 dioxole-5-glyoxal hydrate,2-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,2-1,3-benzodioxol-5-yl-2-oxidanylidene-ethanal hydrate,2-2h-benzo 3,4-d 1,3-dioxolan-5-yl-2-oxoethanal, hydrate PubChem CID: 15608490 IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-oxoacetaldehyde;hydrate SMILES: O=CC(=O)C1=CC2=C(OCO2)C=C1

PubChem CID 15608490
CAS 65709-23-1
Molecular Weight (g/mol) 178.14
MDL Number MFCD03411518
SMILES O=CC(=O)C1=CC2=C(OCO2)C=C1
Synonym 3,4-methylenedioxyphenylglyoxal hydrate,2-benzo d 1,3 dioxol-5-yl-2-oxoacetaldehyde hydrate,3,4-methylenedioxy phenylglyoxal hydrate,2-2h-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,pubchem12143,benzo d 1,3 dioxole-5-glyoxal hydrate,2-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,2-1,3-benzodioxol-5-yl-2-oxidanylidene-ethanal hydrate,2-2h-benzo 3,4-d 1,3-dioxolan-5-yl-2-oxoethanal, hydrate
IUPAC Name 2-(1,3-benzodioxol-5-yl)-2-oxoacetaldehyde;hydrate
InChI Key OUCBKIWZWGSDJL-UHFFFAOYSA-N
Molecular Formula C9H6O4
5

4',5'-Methylenedioxy-2'-nitroacetophenone, 96%

CAS: 56136-84-6 Molecular Formula: C9H7NO5 Molecular Weight (g/mol): 209.157 MDL Number: MFCD00053045 InChI Key: BQONDGIXVHVIIR-UHFFFAOYSA-N Synonym: 1-6-nitro-1,3-benzodioxol-5-yl ethanone,4',5'-methylenedioxy-2'-nitroacetophenone,4,5-methylenedioxy-2-nitroacetophenone,1-6-nitrobenzo d 1,3 dioxol-5-yl ethanone,1-6-nitro-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethanone,5-acetyl-6-nitro-1,3-benzodioxole,4.5-methylenedioxy-2-nitroacetophenone,5-acetyl-6-nitro-2h-benzo d 1,3-dioxolene PubChem CID: 92022 IUPAC Name: 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone SMILES: CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2

PubChem CID 92022
CAS 56136-84-6
Molecular Weight (g/mol) 209.157
MDL Number MFCD00053045
SMILES CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2
Synonym 1-6-nitro-1,3-benzodioxol-5-yl ethanone,4',5'-methylenedioxy-2'-nitroacetophenone,4,5-methylenedioxy-2-nitroacetophenone,1-6-nitrobenzo d 1,3 dioxol-5-yl ethanone,1-6-nitro-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethanone,5-acetyl-6-nitro-1,3-benzodioxole,4.5-methylenedioxy-2-nitroacetophenone,5-acetyl-6-nitro-2h-benzo d 1,3-dioxolene
IUPAC Name 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone
InChI Key BQONDGIXVHVIIR-UHFFFAOYSA-N
Molecular Formula C9H7NO5
6

4-Bromo-2,2-difluoro-1,3-benzodioxole, 97%

CAS: 144584-66-7 Molecular Formula: C7H3BrF2O2 Molecular Weight (g/mol): 237 MDL Number: MFCD01631385 InChI Key: LSZYHXNOLVSZHH-UHFFFAOYSA-N Synonym: 4-bromo-2,2-difluorobenzo d 1,3 dioxole,4-bromo-2,2-difluoro-2h-1,3-benzodioxole,2,2-difluoro-4-bromo-1,3-benzodioxole,1,3-benzodioxol-4-bromo, 2,2-difluoro,4-bromo-2,2-difluoro-benzo 1,3 dioxole,4-bromo-2,2-difluorobenzo d 1,3-dioxolene,acmc-20a3ue,4-bromo-2,2-difluoro-1,3-benzodioxol,1,3-benzodioxole,4-bromo-2,2-difluoro,4-bromo-2,2-difluoro-1,3-benzodioxolane PubChem CID: 2773297 IUPAC Name: 4-bromo-2,2-difluoro-1,3-benzodioxole SMILES: C1=CC2=C(C(=C1)Br)OC(O2)(F)F

PubChem CID 2773297
CAS 144584-66-7
Molecular Weight (g/mol) 237
MDL Number MFCD01631385
SMILES C1=CC2=C(C(=C1)Br)OC(O2)(F)F
Synonym 4-bromo-2,2-difluorobenzo d 1,3 dioxole,4-bromo-2,2-difluoro-2h-1,3-benzodioxole,2,2-difluoro-4-bromo-1,3-benzodioxole,1,3-benzodioxol-4-bromo, 2,2-difluoro,4-bromo-2,2-difluoro-benzo 1,3 dioxole,4-bromo-2,2-difluorobenzo d 1,3-dioxolene,acmc-20a3ue,4-bromo-2,2-difluoro-1,3-benzodioxol,1,3-benzodioxole,4-bromo-2,2-difluoro,4-bromo-2,2-difluoro-1,3-benzodioxolane
IUPAC Name 4-bromo-2,2-difluoro-1,3-benzodioxole
InChI Key LSZYHXNOLVSZHH-UHFFFAOYSA-N
Molecular Formula C7H3BrF2O2
7

1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one, Thermo Scientific™

CAS: 40288-65-1 Molecular Formula: C9H7BrO3 Molecular Weight (g/mol): 243.056 InChI Key: QBXCVQVFPVXAGS-UHFFFAOYSA-N PubChem CID: 243777 IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-bromoethanone SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CBr

PubChem CID 243777
CAS 40288-65-1
Molecular Weight (g/mol) 243.056
SMILES C1OC2=C(O1)C=C(C=C2)C(=O)CBr
IUPAC Name 1-(1,3-benzodioxol-5-yl)-2-bromoethanone
InChI Key QBXCVQVFPVXAGS-UHFFFAOYSA-N
Molecular Formula C9H7BrO3
8

Piperonylic acid hydrazide, 97%

CAS: 22026-39-7 Molecular Formula: C8H8N2O3 Molecular Weight (g/mol): 180.163 MDL Number: MFCD00060505 InChI Key: RAXBGBHBUFGWPG-UHFFFAOYSA-N Synonym: 3,4-methylenedioxybenzhydrazide,benzo d 1,3 dioxole-5-carbohydrazide,piperonylic acid hydrazide,2h-1,3-benzodioxole-5-carbohydrazide,3,4-methylenedioxybenzoic acid hydrazide,3,4-methylenedioxy benzohydrazide,1,3-benzodioxole-5-carboxylic acid, hydrazide,3,4-methylenedioxy benzhydrazide,benzo 1,3 dioxole-5-carboxylic acid hydrazide,2h-benzo d 1,3-dioxolane-5-carbohydrazide PubChem CID: 89158 IUPAC Name: 1,3-benzodioxole-5-carbohydrazide SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)NN

PubChem CID 89158
CAS 22026-39-7
Molecular Weight (g/mol) 180.163
MDL Number MFCD00060505
SMILES C1OC2=C(O1)C=C(C=C2)C(=O)NN
Synonym 3,4-methylenedioxybenzhydrazide,benzo d 1,3 dioxole-5-carbohydrazide,piperonylic acid hydrazide,2h-1,3-benzodioxole-5-carbohydrazide,3,4-methylenedioxybenzoic acid hydrazide,3,4-methylenedioxy benzohydrazide,1,3-benzodioxole-5-carboxylic acid, hydrazide,3,4-methylenedioxy benzhydrazide,benzo 1,3 dioxole-5-carboxylic acid hydrazide,2h-benzo d 1,3-dioxolane-5-carbohydrazide
IUPAC Name 1,3-benzodioxole-5-carbohydrazide
InChI Key RAXBGBHBUFGWPG-UHFFFAOYSA-N
Molecular Formula C8H8N2O3
9

5-Bromo-2,2-difluoro-1,3-benzodioxole, 97%

CAS: 33070-32-5 Molecular Formula: C7H3BrF2O2 Molecular Weight (g/mol): 237 MDL Number: MFCD00236212 InChI Key: SZRHWHHXVXSGMT-UHFFFAOYSA-N Synonym: 5-bromo-2,2-difluorobenzodioxole,5-bromo-2,2-difluoro-2h-1,3-benzodioxole,5-bromo-2,2-difluorobenzo d 1,3 dioxole,5-bromo-2,2-difluoro-benzo 1,3 dioxole,1,3-benzodioxole, 5-bromo-2,2-difluoro,4-bromo-1,2-difluoromethylenedioxy benzene,5-bromo-2,2-difluorobenzo d 1,3-dioxolene,acmc-209hy8,5-bromo2,2-difluoro-1,3-benzodioxole,2,2-difluoro-5-bromo-1,3-benzodioxole PubChem CID: 2736271 IUPAC Name: 5-bromo-2,2-difluoro-1,3-benzodioxole SMILES: C1=CC2=C(C=C1Br)OC(O2)(F)F

PubChem CID 2736271
CAS 33070-32-5
Molecular Weight (g/mol) 237
MDL Number MFCD00236212
SMILES C1=CC2=C(C=C1Br)OC(O2)(F)F
Synonym 5-bromo-2,2-difluorobenzodioxole,5-bromo-2,2-difluoro-2h-1,3-benzodioxole,5-bromo-2,2-difluorobenzo d 1,3 dioxole,5-bromo-2,2-difluoro-benzo 1,3 dioxole,1,3-benzodioxole, 5-bromo-2,2-difluoro,4-bromo-1,2-difluoromethylenedioxy benzene,5-bromo-2,2-difluorobenzo d 1,3-dioxolene,acmc-209hy8,5-bromo2,2-difluoro-1,3-benzodioxole,2,2-difluoro-5-bromo-1,3-benzodioxole
IUPAC Name 5-bromo-2,2-difluoro-1,3-benzodioxole
InChI Key SZRHWHHXVXSGMT-UHFFFAOYSA-N
Molecular Formula C7H3BrF2O2
10

6-Chloropiperonyl alcohol, 98%

CAS: 2591-25-5 Molecular Formula: C8H7ClO3 Molecular Weight (g/mol): 186.591 MDL Number: MFCD00051727 InChI Key: ADHYYNHCXPPVHQ-UHFFFAOYSA-N Synonym: 6-chloropiperonyl alcohol,6-chloro-2h-1,3-benzodioxol-5-yl methanol,6-chlorobenzo d 1,3 dioxol-5-yl methanol,6-chloro-1,3-benzodioxol-5-yl methanol,2-chlor-4,5-methylendioxy-benzylalkohol,6-chloro-3,4-methylenedioxybenzyl alcohol,6-chloro-2h-benzo d 1,3-dioxolen-5-yl methan-1-ol PubChem CID: 7015319 IUPAC Name: (6-chloro-1,3-benzodioxol-5-yl)methanol SMILES: C1OC2=C(O1)C=C(C(=C2)CO)Cl

PubChem CID 7015319
CAS 2591-25-5
Molecular Weight (g/mol) 186.591
MDL Number MFCD00051727
SMILES C1OC2=C(O1)C=C(C(=C2)CO)Cl
Synonym 6-chloropiperonyl alcohol,6-chloro-2h-1,3-benzodioxol-5-yl methanol,6-chlorobenzo d 1,3 dioxol-5-yl methanol,6-chloro-1,3-benzodioxol-5-yl methanol,2-chlor-4,5-methylendioxy-benzylalkohol,6-chloro-3,4-methylenedioxybenzyl alcohol,6-chloro-2h-benzo d 1,3-dioxolen-5-yl methan-1-ol
IUPAC Name (6-chloro-1,3-benzodioxol-5-yl)methanol
InChI Key ADHYYNHCXPPVHQ-UHFFFAOYSA-N
Molecular Formula C8H7ClO3
11

2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid, 97%

CAS: 126120-85-2 Molecular Formula: C8H4F2O4 Molecular Weight (g/mol): 202.113 MDL Number: MFCD01631473 InChI Key: ZGAQVJDFFVTWJK-UHFFFAOYSA-N Synonym: 2,2-difluorobenzo d 1,3 dioxole-4-carboxylic acid,2,2-difluoro-2h-1,3-benzodioxole-4-carboxylic acid,2,2-difluoro-1,3-benzodioxole-4-carboxylicacid,2,2-difluoro-benzo 1,3 dioxole-4-carboxylic acid,2,2-difluorobenzo d 1,3-dioxolene-4-carboxylic acid,acmc-1c3im,1,3-benzodioxole-4-carboxylicacid, 2,2-difluoro,2,2-bis fluoranyl-1,3-benzodioxole-4-carboxylic acid,2,2-difluoro-1,3-benzodioxole-4-carboxylic acid PubChem CID: 2774067 IUPAC Name: 2,2-difluoro-1,3-benzodioxole-4-carboxylic acid SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C(=O)O

PubChem CID 2774067
CAS 126120-85-2
Molecular Weight (g/mol) 202.113
MDL Number MFCD01631473
SMILES C1=CC(=C2C(=C1)OC(O2)(F)F)C(=O)O
Synonym 2,2-difluorobenzo d 1,3 dioxole-4-carboxylic acid,2,2-difluoro-2h-1,3-benzodioxole-4-carboxylic acid,2,2-difluoro-1,3-benzodioxole-4-carboxylicacid,2,2-difluoro-benzo 1,3 dioxole-4-carboxylic acid,2,2-difluorobenzo d 1,3-dioxolene-4-carboxylic acid,acmc-1c3im,1,3-benzodioxole-4-carboxylicacid, 2,2-difluoro,2,2-bis fluoranyl-1,3-benzodioxole-4-carboxylic acid,2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
IUPAC Name 2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
InChI Key ZGAQVJDFFVTWJK-UHFFFAOYSA-N
Molecular Formula C8H4F2O4
12

Piperonylonitrile, 97%, Thermo Scientific™

CAS: 4421-09-4 Molecular Weight (g/mol): 147.13 MDL Number: MFCD00005820 InChI Key: PKRWWZCDLJSJIF-UHFFFAOYSA-N Synonym: piperonylonitrile,benzo d 1,3 dioxole-5-carbonitrile,3,4-methylenedioxy benzonitrile,3,4-methylenedioxybenzonitrile,2h-1,3-benzodioxole-5-carbonitrile,benzo-1,3-dioxole-5-carbonitrile,benzonitrile, 3,4-methylenedioxy,2h-benzo d 1,3-dioxolane-5-carbonitrile,pubchem15358 PubChem CID: 78136 IUPAC Name: 1,3-benzodioxole-5-carbonitrile SMILES: C1OC2=C(O1)C=C(C=C2)C#N

PubChem CID 78136
CAS 4421-09-4
Molecular Weight (g/mol) 147.13
MDL Number MFCD00005820
SMILES C1OC2=C(O1)C=C(C=C2)C#N
Synonym piperonylonitrile,benzo d 1,3 dioxole-5-carbonitrile,3,4-methylenedioxy benzonitrile,3,4-methylenedioxybenzonitrile,2h-1,3-benzodioxole-5-carbonitrile,benzo-1,3-dioxole-5-carbonitrile,benzonitrile, 3,4-methylenedioxy,2h-benzo d 1,3-dioxolane-5-carbonitrile,pubchem15358
IUPAC Name 1,3-benzodioxole-5-carbonitrile
InChI Key PKRWWZCDLJSJIF-UHFFFAOYSA-N
13

5-Methoxypiperonal, 97%

CAS: 5780-07-4 MDL Number: MFCD00016900

CAS 5780-07-4
MDL Number MFCD00016900
14

3,4-(Methylenedioxy)benzyl alcohol, 98%

CAS: 495-76-1 Molecular Formula: C8H8O3 Molecular Weight (g/mol): 152.149 MDL Number: MFCD00005836 InChI Key: BHUIUXNAPJIDOG-UHFFFAOYSA-N Synonym: piperonyl alcohol,piperonol,1,3-benzodioxole-5-methanol,3,4-methylenedioxybenzyl alcohol,benzo d 1,3 dioxol-5-ylmethanol,piperonylalcohol,5-hydroxymethyl-1,3-benzodioxole,1-hydroxymethyl-3,4-methylenedioxybenzene,benzo 1,3 dioxol-5-ylmethanol,3,4-methylenedioxy phenylmethanol PubChem CID: 10322 IUPAC Name: 1,3-benzodioxol-5-ylmethanol SMILES: C1OC2=C(O1)C=C(C=C2)CO

PubChem CID 10322
CAS 495-76-1
Molecular Weight (g/mol) 152.149
MDL Number MFCD00005836
SMILES C1OC2=C(O1)C=C(C=C2)CO
Synonym piperonyl alcohol,piperonol,1,3-benzodioxole-5-methanol,3,4-methylenedioxybenzyl alcohol,benzo d 1,3 dioxol-5-ylmethanol,piperonylalcohol,5-hydroxymethyl-1,3-benzodioxole,1-hydroxymethyl-3,4-methylenedioxybenzene,benzo 1,3 dioxol-5-ylmethanol,3,4-methylenedioxy phenylmethanol
IUPAC Name 1,3-benzodioxol-5-ylmethanol
InChI Key BHUIUXNAPJIDOG-UHFFFAOYSA-N
Molecular Formula C8H8O3
15

5-(Isocyanatomethyl)-1,3-benzodioxole, ≥97%, Thermo Scientific™

CAS: 71217-46-4 Molecular Formula: C9H7NO3 Molecular Weight (g/mol): 177.159 MDL Number: MFCD08435909 InChI Key: RIUNOJGBBOBVDE-UHFFFAOYSA-N Synonym: 5-isocyanatomethyl-2h-1,3-benzodioxole,5-isocyanatomethyl-1,3-benzodioxole,1,3-benzodioxole,5-isocyanatomethyl,1,3-benzodioxole, 5-isocyanatomethyl,3,4-methylenedioxy benzyl isocyanate,1,3-benzodioxol-5-ylmethyl isocyanate,5-isocyanatomethyl benzo d 1,3 dioxole,2h-benzo 3,4-d 1,3-dioxolan-5-ylmethanisocyanate PubChem CID: 15932354 IUPAC Name: 5-(isocyanatomethyl)-1,3-benzodioxole SMILES: C1OC2=C(O1)C=C(C=C2)CN=C=O

PubChem CID 15932354
CAS 71217-46-4
Molecular Weight (g/mol) 177.159
MDL Number MFCD08435909
SMILES C1OC2=C(O1)C=C(C=C2)CN=C=O
Synonym 5-isocyanatomethyl-2h-1,3-benzodioxole,5-isocyanatomethyl-1,3-benzodioxole,1,3-benzodioxole,5-isocyanatomethyl,1,3-benzodioxole, 5-isocyanatomethyl,3,4-methylenedioxy benzyl isocyanate,1,3-benzodioxol-5-ylmethyl isocyanate,5-isocyanatomethyl benzo d 1,3 dioxole,2h-benzo 3,4-d 1,3-dioxolan-5-ylmethanisocyanate
IUPAC Name 5-(isocyanatomethyl)-1,3-benzodioxole
InChI Key RIUNOJGBBOBVDE-UHFFFAOYSA-N
Molecular Formula C9H7NO3