5-Bromobenzo(1,3)dioxole-4-carboxylic acid

C₈H₅BrO₄CAS 72744-56-0245.03 g/mol

Open in Covalent MOL file

Acetal Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₅BrO₄
Molar mass: 245.03 g/mol
Exact mass: 243.9371 Da
logP: 1.88Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

72744-56-0

SMILES

C1OC2=C(O1)C(=C(C=C2)Br)C(=O)O

InChIKey

HDNXEXSQANVCKC-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)

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

Names and synonyms

1 names

5-Bromo-1,3-benzodioxole-4-carboxylic acid

Work with 5-Bromobenzo(1,3)dioxole-4-carboxylic acid

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

1,3-Benzodioxole-4-carboxylic acid5768-39-853 % similar 3-Bromo-2,6-dimethoxybenzoic acid73219-89-352 % similar 2,6-Dibromobenzoic acid601-84-351 % similar 2-Bromo-6-methoxybenzoic acid31786-45-548 % similar 1,3-Benzodioxole-5-carboxylic acid94-53-148 % similar 2-Bromo-6-chlorobenzoic acid93224-85-245 % similar 2-Amino-6-bromobenzoic acid20776-48-144 % similar 2-Bromo-6-fluorobenzoic acid2252-37-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-1,3-benzenedicarboxylic acid23351-91-9 Bromoterephthalic acid586-35-6 4-Bromo-1,3-benzenedicarboxylic acid6939-93-1 4-Bromophthalic acid6968-28-1

Elsewhere

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