1,3-Benzodioxole
Properties
- Molecular formula
- C7H6O2
- Molar mass
- 122.12 g/mol
- Exact mass
- 122.0368 Da
- Density
- 1.185 g/mL (at 20 °C)
- Melting point
- −18 °C
- Boiling point
- 172.5 °C
- logP
- 1.42Crippen estimate
- Polar surface area
- 18.5 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H226 Flammable liquid and vapor52.7% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H332 Harmful if inhaled44.1% of notifiers
Aggregated from 93 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, P501
Identifiers
CAS number
274-09-9SMILES
c1ccc2c(c1)OCO2InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-NInChI
InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Benzene, 1,2-(methylenedioxy)-
- 1,3-Dioxaindan
- 1,3-Dioxindan
- Benzene, 1,2-[methylenebis(oxy)]-
- o-(Methylenedioxy)benzene
- (Methylenedioxy)benzene
- 1,2-(Methylenedioxy)benzene
- 2H-1,3-Benzodioxole
- NSC 30095
- 2H-Benzo[d]-1,3-dioxolane
- Benzo[d]-1,3-dioxole
Work with 1,3-Benzodioxole
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Benzodioxan493-09-465 % similar
Benzo-18-crown-614098-24-955 % similar
Benzo-15-crown-514098-44-355 % similar
Benzo-12-crown-414174-08-455 % similar
Dibenzo-24-crown-814174-09-555 % similar
Dibenzo-18-crown-614187-32-755 % similar
Dibenzo-30-crown-1017455-25-355 % similar
1,2-Diethoxybenzene2050-46-655 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds