chempirical

2-(Chloromethyl)benzoic acid

C8H7ClO2CAS 85888-81-9170.59 g/mol

Open in Covalent MOL file
ClOOH
Alkyl halideCarboxylic 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 Ų
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
85888-81-9
SMILES
C1=CC=C(C(=C1)CCl)C(=O)O
InChIKey
YTEUDCIEJDRJTM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)

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Work with 2-(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

2-Ethylbenzoic acid612-19-163 % similar 2-(Bromomethyl)benzoic acid7115-89-163 % similar 2-(Bromomethyl)benzoic acid786593-22-463 % similar 2-(2-Phenylethyl)benzoic acid4890-85-161 % similar Homophthalic acid89-51-061 % similar 2-(Chloromethyl)benzoyl chloride42908-86-159 % similar Phthalic acid88-99-359 % similar 2-(Cyanomethyl)benzoic acid6627-91-459 % 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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