(1S,3R)-3-(4-Chlorobenzoyl)cyclohexane-1-carboxylic acid
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Basic information
- CAS
735269-79-1- Standard SMILES
O=C(O)[C@H]1CCC[C@@H](C(=O)c2ccc(Cl)cc2)C1- InChIKey
RUYKAHCJBCRSKL-MNOVXSKESA-N- Molecular formula
- C14H15ClO3
- Average molar mass
- 266.72 g/mol
- Monoisotopic mass
- 266.070972
Names & identifiers
- Preferred name
- (1S,3R)-3-(4-Chlorobenzoyl)cyclohexane-1-carboxylic acid
- IUPAC
- cis-(1S,3R)-3-(4-chlorobenzoyl)cyclohexane-1-carboxylic acid
- English name
- CIS-3-(4-CHLOROBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
- Molecular formula
- C14H15ClO3
- Molecular weight
- 266.72
Names & synonyms
735269-79-1(1S,3R)-3-(4-CHLOROBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACIDDTXSID801196371DB-197947(1S,3R)-3-(4-chlorobenzoyl)cyclohexanecarboxylic acidrel-(1R,3S)-3-(4-Chlorobenzoyl)cyclohexanecarboxylic acidcis-3-(4-Chlorobenzoyl)cyclohexane-1-carboxylic acid; 95%CIS-3-(4-CHLOROBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACIDCyclohexanecarboxylic acid, 3-(4-chlorobenzoyl)-, (1R,3S)-rel-
Database identifiers
- CAS
735269-79-1- PubChem CID
- 53471353
- DTXSID
DTXSID801196371
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 448.882 · 448.882±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.278 · 4.278±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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