chempirical

4-(Chloromethyl)benzoic acid

C8H7ClO2CAS 1642-81-5170.59 g/mol

Open in Covalent MOL file
OHOCl
Alkyl halideCarboxylic 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

Identifiers

CAS number
1642-81-5
SMILES
O=C(O)c1ccc(CCl)cc1
InChIKey
OITNBJHJJGMFBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

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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 4-(Hydroxymethyl)benzoic acid3006-96-062 % 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 4-Carboxybenzeneacetic acid501-89-358 % similar 4-(2-Bromoethyl)benzoic acid52062-92-758 % 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 3-Methoxybenzoyl chloride1711-05-3 (3-Chlorophenyl)acetic acid1878-65-5 (4-Chlorophenyl)acetic acid1878-66-6 Piperonyl chloride20850-43-5

Elsewhere

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