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
Water solubility
450 mg/L (15 °C)
logP
2.04Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 535-80-8. Each row opens the sheet with its composition and PDF.

Open in the SDS library

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 4'-Chloro-biphenyl-3-carboxylic acid4655-10-166 % similar 3'-Chloro-biphenyl-4-carboxylic acid5728-43-866 % similar 4-Chlorobenzoic acid74-11-361 % similar 3-Fluorobenzoic acid455-38-960 % similar 3-Bromobenzoic acid585-76-260 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chlorobenzoic acid118-91-2 2-Chloro-6-hydroxybenzaldehyde18362-30-6 Phenyl chloroformate1885-14-9 3-Chloro-2-hydroxy-benzaldehyde1927-94-2 2-Chloro-5-methyl-1,4-benzoquinone19832-87-2 3-Chloro-4-hydroxybenzaldehyde2420-16-8 4-Chloro-2-hydroxybenzaldehyde2420-26-0 2-Chloro-4-hydroxybenzaldehyde56962-11-9

Elsewhere

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