chempirical

3-Chlorobenzoic acid

C7H5ClO2CAS 535-80-8156.56 g/mol

Open in Covalent MOL file
OHOCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H5ClO2
Molar mass
156.56 g/mol
Exact mass
155.9978 Da
Density
1.496 g/mL (at 25 °C)
Melting point
158 °C
logP
2.04Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
535-80-8
SMILES
O=C(O)c1cccc(Cl)c1
InChIKey
LULAYUGMBFYYEX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

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Names and synonyms

4 names
  • Benzoic acid, 3-chloro-
  • Benzoic acid, m-chloro-
  • m-Chlorobenzoic acid
  • NSC 8443

Work with 3-Chlorobenzoic 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′-Chloro[1,1′-biphenyl]-3-carboxylic acid168619-06-579 % similar Isophthalic acid121-91-572 % similar 3,5-Dichlorobenzoic acid51-36-567 % similar 3-Fluorobenzoic acid455-38-960 % similar 3-Bromobenzoic acid585-76-260 % similar 3-Hydroxybenzoic acid99-06-960 % similar 3,3′-Dithiobis[benzoic acid]1227-49-258 % similar 3-Mercaptobenzoic acid4869-59-458 % similar

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

Same formula

2-Chlorobenzoic acid118-91-2 Phenyl chloroformate1885-14-9 2-Chloro-5-methyl-1,4-benzoquinone19832-87-2 3-Chloro-4-hydroxybenzaldehyde2420-16-8 2-Chloro-4-hydroxybenzaldehyde56962-11-9 5-Chlorosalicylaldehyde635-93-8 5-Chloro-1,3-benzodioxole7228-38-8 4-Chlorobenzoic acid74-11-3

Elsewhere

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