4-(Chloromethyl)benzoic acid
Properties
- Molecular formula
- C8H7ClO2
- Molar mass
- 170.59 g/mol
- Exact mass
- 170.0135 Da
- Melting point
- 196 °C
- Boiling point
- 201–203 °C
- logP
- 2.12Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Danger
- H314 Causes severe skin burns and eye damage100% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled83% of notifiers
Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P342+P316, P363, P403, P405, P501
Identifiers
CAS number
1642-81-5SMILES
O=C(O)c1ccc(CCl)cc1InChIKey
OITNBJHJJGMFBN-UHFFFAOYSA-NInChI
InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzoic acid, 4-(chloromethyl)-
- p-Toluic acid, α-chloro-
- p-(Chloromethyl)benzoic acid
- α-Chloro-p-toluic acid
- NSC 123935
- 4-(Chloromethyl)benzenecarboxylic acid
Work with 4-(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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Terephthalic acid100-21-063 % similar
3-(Chloromethyl)benzoic acid31719-77-463 % similar
4-(Hydroxymethyl)benzoic acid3006-96-062 % similar
4-Hydroxymethylbenzoic acid96937-45-062 % similar
4-(Aminomethyl)benzoic acid56-91-760 % similar
4-Ethylbenzoic acid619-64-760 % similar
4-(Bromomethyl)benzoic acid6232-88-860 % similar
4-Propylbenzoic acid2438-05-358 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.