3'-Chloro-biphenyl-4-carboxylic acid

C₁₃H₉ClO₂CAS 5728-43-8232.66 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 swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5728-43-8

SMILES

C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)C(=O)O

InChIKey

SJIVTXJWSYIMDG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3'-Chloro-biphenyl-4-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′-Fluoro[1,1′-biphenyl]-4-carboxylic acid1841-58-366 % similar 3-Chlorobenzoic acid535-80-866 % similar (1,1'-Biphenyl)-4-carboxylic acid92-92-265 % similar 4-(3,4-Dichlorophenyl)benzoic acid7111-64-063 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-462 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-262 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-261 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2'-Chloro-biphenyl-3-carboxylic acid168619-03-2 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid168619-06-5 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 4'-Chloro-biphenyl-4-carboxylic acid5748-41-4 4-(4-Chlorophenoxy)benzaldehyde61343-99-5

Elsewhere

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