(1S,3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Basic information
- CAS
735275-17-9- Standard SMILES
O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1ccc(Cl)cc1- InChIKey
XINNVJVACLFOKY-PWSUYJOCSA-N- Molecular formula
- C15H17ClO3
- Average molar mass
- 280.74 g/mol
- Monoisotopic mass
- 280.0866221
Names & identifiers
- Preferred name
- (1S,3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- IUPAC
- cis-(1S,3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- English name
- CIS-3-[2-(4-CHLOROPHENYL)-2-OXOETHYL]CYCLOHEXANE-1-CARBOXYLIC ACID
- Molecular formula
- C15H17ClO3
- Molecular weight
- 280.75
Names & synonyms
735275-17-9(1S,3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acidcis-3-[2-(4-Chlorophenyl)-2-oxoethyl]-cyclohexane-1-carboxylic acid(1S,3R)-3-(2-(4-chlorophenyl)-2-oxoethyl)cyclohexane-1-carboxylic acidDTXSID401151975DB-197960(1S,3R)-3-[2-(4-chlorophenyl)-2-oxo-ethyl]cyclohexanecarboxylic acidcis-3-[2-(4-Chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid; 95%rel-(1R,3S)-3-[2-(4-Chlorophenyl)-2-oxoethyl]cyclohexanecarboxylic acidCIS-3-[2-(4-CHLOROPHENYL)-2-OXOETHYL]CYCLOHEXANE-1-CARBOXYLIC ACIDCyclohexanecarboxylic acid, 3-[2-(4-chlorophenyl)-2-oxoethyl]-, (1R,3S)-rel-
Database identifiers
- CAS
735275-17-9- PubChem CID
- 53471372
- DTXSID
DTXSID401151975
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Boiling point
- 459.354 · 459.354±15.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.67 · 4.670±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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