4-(4-Chlorophenyl)cyclohexanecarboxylic acid

C₁₃H₁₅ClO₂CAS 95233-37-7238.71 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₃H₁₅ClO₂
Molar mass: 238.71 g/mol
Exact mass: 238.0761 Da
logP: 3.70Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation50% of notifiers
H318 Causes serious eye damage50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers
H411 Toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

95233-37-7

SMILES

O=C(O)C1CCC(c2ccc(Cl)cc2)CC1

InChIKey

NXXDIEYTMQYWJU-UHFFFAOYSA-N

InChI

InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)

Weigh it out

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

Names and synonyms

2 names

Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-
4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid

Work with 4-(4-Chlorophenyl)cyclohexanecarboxylic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-8Defined stereoisomer

Similar compounds

(R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-957 % similar 4-Chloromandelic acid492-86-457 % similar 4-Chloromandelic acid7138-34-357 % similar Atovaquone95233-18-457 % similar Alpha-bromo-4-chlorophenylacetic acid3381-73-556 % similar 3-(4-Chlorophenyl) glutarate35271-74-056 % similar α-Amino-4-chlorobenzeneacetic acid6212-33-556 % similar (2S)-2-Amino-2-(4-chlorophenyl)acetic acid67336-19-056 % similar

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

Same formula

1-(4-Chlorophenyl)cyclohexanecarboxylic acid58880-37-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook