5-Bromo-1,3-benzodioxole

C₇H₅BrO₂CAS 2635-13-4201.02 g/mol

Open in Covalent MOL file

Acetal Aryl halide Ether

Properties

Molecular formula: C₇H₅BrO₂
Molar mass: 201.02 g/mol
Exact mass: 199.9473 Da
Boiling point: 85–86 °C (at 1 Torr)
logP: 2.18Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2635-13-4

SMILES

Brc1ccc2c(c1)OCO2

InChIKey

FBOYMIDCHINJKC-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

1,3-Benzodioxole, 5-bromo-
Benzene, 4-bromo-1,2-(methylenedioxy)-
3,4-Methylenedioxybromobenzene
1-Bromo-3,4-(methylenedioxy)benzene
4-Bromo-1,2-(methylenedioxy)benzene
3,4-Methylenedioxyphenyl bromide
5-Bromo-1,3-benzodioxolane
Benzodioxol-5-yl bromide
5-Bromobenzo[d][1,3]dioxole
1,2-(Methylenedioxy)-4-bromobenzene
5-Bromo-2H-1,3-benzodioxole

Work with 5-Bromo-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Bromo-1,4-benzodioxane52287-51-178 % similar Sesamol533-31-356 % similar 5-Bromo-2,3-dihydro-1-benzofuran66826-78-652 % similar Benzodioxol-5-amine14268-66-750 % similar Bromoveratrole2859-78-150 % similar 1-Iodo-3,4-methylenedioxybenzene5876-51-750 % similar 5-Methyl-1,3-benzodioxole7145-99-550 % similar 5-Chloro-1,3-benzodioxole7228-38-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromosalicylaldehyde1761-61-1 5-Bromosalicylaldehyde17691-61-1 3-Bromo-2-hydroxybenzaldehyde1829-34-1 4-Bromo-3-hydroxybenzaldehyde20035-32-9 2-Bromo-4-hydroxybenzaldehyde22532-60-1 2-Bromo-6-hydroxybenzaldehyde22532-61-2 4-Bromo-2-hydroxybenzaldehyde22532-62-3 3-Bromo-4-hydroxybenzaldehyde2973-78-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook