3-(Chloromethyl)benzoic acid

C₈H₇ClO₂CAS 31719-77-4170.59 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₈H₇ClO₂
Molar mass: 170.59 g/mol
Exact mass: 170.0135 Da
logP: 2.12Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

31719-77-4

SMILES

C1=CC(=CC(=C1)C(=O)O)CCl

InChIKey

PBSUMBYSVFTMNG-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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

Work with 3-(Chloromethyl)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

3-(Hydroxymethyl)-benzoic acid28286-79-567 % similar 3-Aminomethylbenzoic acid2393-20-665 % similar 3-(Bromomethyl)benzoic acid6515-58-865 % similar Isophthalic acid121-91-562 % similar 3-(Chloromethyl)benzoyl chloride63024-77-162 % similar 3-(Aminomethyl)benzoic acid hydrochloride876-03-959 % similar 3-Chlorobenzoic acid535-80-858 % similar 3-Fluorobenzoic acid455-38-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methoxybenzoyl chloride100-07-2 Methyl 4-chlorobenzoate1126-46-1 4-Chloro-3-methoxybenzaldehyde13726-16-4 5′-Chloro-2′-hydroxyacetophenone1450-74-4 2-Chloro-3-methylbenzoic acid15068-35-6 4-(Chloromethyl)benzoic acid1642-81-5 3-Methoxybenzoyl chloride1711-05-3 (3-Chlorophenyl)acetic acid1878-65-5

Elsewhere

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