(1S,3R)-3-[2-(4-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Basic information
- CAS
735275-45-3- Standard SMILES
O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1ccc([N+](=O)[O-])cc1- InChIKey
OUMGDKNJBOQXND-PWSUYJOCSA-N- Molecular formula
- C15H17NO5
- Average molar mass
- 291.3 g/mol
- Monoisotopic mass
- 291.11067264
Names & identifiers
- Preferred name
- (1S,3R)-3-[2-(4-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- IUPAC
- cis-(1S,3R)-3-[2-(4-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- English name
- cis-3-[2-Oxo-2-(4-nitrophenyl)ethyl]cyclohexane-1-carboxylic acid
- Molecular formula
- C15H17NO5
- Molecular weight
- 291.3
Names & synonyms
735275-45-3(1S,3R)-3-[2-(4-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acidCIS-3-[2-OXO-2-(4-NITROPHENYL)ETHYL]CYCLOHEXANE-1-CARBOXYLICACIDDTXSID701153144DB-187040(1S,3R)-3-[2-(4-nitrophenyl)-2-oxo-ethyl]cyclohexanecarboxylic acidrel-(1R,3S)-3-[2-(4-Nitrophenyl)-2-oxoethyl]cyclohexanecarboxylic acidcis-3-[2-Oxo-2-(4-nitrophenyl)ethyl]cyclohexane-1-carboxylic acid(1R,3S)-3-(2-(4-nitrophenyl)-2-oxoethyl)cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-[2-(4-nitrophenyl)-2-oxoethyl]-, (1R,3S)-rel-
Database identifiers
- CAS
735275-45-3- PubChem CID
- 53471386
- DTXSID
DTXSID701153144
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Boiling point
- 487.795 · 487.795±15.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.651 · 4.651±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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