3-Bromo-4-formylbenzoic acid

C₈H₅BrO₃CAS 91760-66-6229.03 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₅BrO₃
Molar mass: 229.03 g/mol
Exact mass: 227.9422 Da
logP: 1.96Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

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

Aggregated from the 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

91760-66-6

SMILES

C1=CC(=C(C=C1C(=O)O)Br)C=O

InChIKey

GBKQIFMNYQGCEJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrO3/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,(H,11,12)

Weigh it out

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

Work with 3-Bromo-4-formylbenzoic 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

3-Formyl-4-hydroxybenzoic acid584-87-264 % similar 3,4-Dibromobenzoic acid619-03-464 % similar 3-Bromo-4-hydroxybenzoic acid14348-41-563 % similar Bromoterephthalic acid586-35-660 % similar 4-Bromo-3-hydroxybenzoic acid14348-38-058 % similar 4-Fluoro-3-formyl-benzoic acid845885-90-758 % similar 3-Bromo-4-fluorobenzoic acid1007-16-557 % similar 3-Bromo-4-chlorobenzoic acid42860-10-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Bromo-1,3-benzodioxole-5-carboxaldehyde15930-53-7 7-Bromobenzo[1,3]dioxole-5-carbaldehyde19522-96-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook