(1S,3R)-3-[2-(3-chlorophenyl)-2-oxo-ethyl]cyclohexanecarboxylic acid
Basic information
- CAS
735275-16-8- Standard SMILES
O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1cccc(Cl)c1- InChIKey
DFBMXSVOJDRHTE-PWSUYJOCSA-N- Molecular formula
- C15H17ClO3
- Average molar mass
- 280.74 g/mol
- Monoisotopic mass
- 280.0866221
Names & identifiers
- Preferred name
- (1S,3R)-3-[2-(3-chlorophenyl)-2-oxo-ethyl]cyclohexanecarboxylic acid
- IUPAC
- cis-(1S,3R)-3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- English name
- cis-3-[2-(3-Chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- Molecular formula
- C15H17ClO3
- Molecular weight
- 280.75
Names & synonyms
cis-3-[2-(3-Chlorophenyl)-2-oxoethyl]-cyclohexane-1-carboxylic acidDTXSID301152118DB-197956(1S,3R)-3-[2-(3-chlorophenyl)-2-oxo-ethyl]cyclohexanecarboxylic acid(1S,3R)-3-[2-(3-Chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acidrel-(1R,3S)-3-[2-(3-Chlorophenyl)-2-oxoethyl]cyclohexanecarboxylic acidcis-3-[2-(3-Chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid(1R,3S)-3-(2-(3-chlorophenyl)-2-oxoethyl)cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-[2-(3-chlorophenyl)-2-oxoethyl]-, (1R,3S)-rel-
Database identifiers
- CAS
735275-16-8- PubChem CID
- 53471371
- DTXSID
DTXSID301152118
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
- 342
Physicochemical properties
- Boiling point
- 457.8 · 457.8±20.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- pka
- 4.67 · 4.67±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
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Related reactions
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Compound notes
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