chempirical

trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid

C13H15ClO2CAS 49708-81-8238.71 g/mol

Open in Covalent MOL file
OHOCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C13H15ClO2
Molar mass
238.71 g/mol
Exact mass
238.0761 Da
Melting point
235 °C
logP
3.70Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Stereocentres
r, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
49708-81-8
SMILES
O=C(O)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1
InChIKey
NXXDIEYTMQYWJU-HOMQSWHANA-N
InChI
InChI=1/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)/t9-,11-

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Names and synonyms

2 names
  • Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-, trans-
  • trans-4-(p-Chlorophenyl)cyclohexanecarboxylic acid

Work with trans-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.

4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-7Stereo not defined

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

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