3′-Chloro[1,1′-biphenyl]-3-carboxylic acid

C₁₃H₉ClO₂CAS 168619-06-5232.66 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₃H₉ClO₂
Molar mass: 232.66 g/mol
Exact mass: 232.0291 Da
logP: 3.71Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

168619-06-5

SMILES

O=C(O)c1cccc(-c2cccc(Cl)c2)c1

InChIKey

CUYOMAWUBKMNDE-UHFFFAOYSA-N

InChI

InChI=1S/C13H9ClO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

[1,1′-Biphenyl]-3-carboxylic acid, 3′-chloro-
3′-Chloro-biphenyl-3-carboxylic acid

Work with 3′-Chloro[1,1′-biphenyl]-3-carboxylic 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-Chlorobenzoic acid535-80-879 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-771 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-365 % similar 3'-Methyl-biphenyl-3-carboxylic acid158619-46-663 % similar Isophthalic acid121-91-562 % similar 4′-Fluoro[1,1′-biphenyl]-3-carboxylic acid10540-39-361 % similar 4'-Methylbiphenyl-3-carboxylic acid147404-69-161 % similar 3-(Pyridin-3-yl)benzoic acid4385-77-759 % similar

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

Same formula

2'-Chloro-biphenyl-3-carboxylic acid168619-03-2 p-Chlorophenyl benzoate2005-08-5 2'-Chloro-biphenyl-4-carboxylic acid3808-93-3 4-Chloro-4′-hydroxybenzophenone42019-78-3 4'-Chloro-biphenyl-3-carboxylic acid4655-10-1 3'-Chloro-biphenyl-4-carboxylic acid5728-43-8 4'-Chloro-biphenyl-4-carboxylic acid5748-41-4 4-(4-Chlorophenoxy)benzaldehyde61343-99-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook