4-(2-Bromo-acetyl)-benzoic acid

C₉H₇BrO₃CAS 20099-90-5243.06 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ketone

Properties

Molecular formula: C₉H₇BrO₃
Molar mass: 243.06 g/mol
Exact mass: 241.9579 Da
logP: 1.96Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

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

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

20099-90-5

SMILES

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

InChIKey

ZMHLKKVZTJBBHK-UHFFFAOYSA-N

InChI

InChI=1S/C9H7BrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

4-(2-Bromoacetyl)benzoic Acid

Work with 4-(2-Bromo-acetyl)-benzoic 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

1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethanone]4072-67-764 % similar 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-563 % similar Terephthalic acid100-21-060 % similar 4-Bromophenacyl bromide99-73-060 % similar Phenacyl bromide70-11-159 % similar 2-Bromo-1-(4-fluorophenyl)ethan-1-one403-29-258 % similar 2′-Bromo-4-chloroacetophenone536-38-958 % similar 2-Bromo-4'-methylacetophenone619-41-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-bromo-2-formylbenzoate1016163-89-5 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde115787-50-3 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone40288-65-1

Elsewhere

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