1-(4-Nitrophenyl)cyclohexanecarboxylic acid
Basic information
- CAS
91958-27-9- Standard SMILES
O=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1- InChIKey
RQTDZONBGWSSKR-UHFFFAOYSA-N- Molecular formula
- C13H15NO4
- Average molar mass
- 249.26 g/mol
Names & identifiers
- Preferred name
- 1-(4-Nitrophenyl)cyclohexanecarboxylic acid
- IUPAC
- 1-(4-nitrophenyl)cyclohexane-1-carboxylic acid
- English name
- 1-(4-Nitrophenyl)-cyclohexanecarboxylic acid
- Molecular formula
- C13H15NO4
- Molecular weight
- 249.26
Names & synonyms
1-(4-Nitrophenyl)cyclohexanecarboxylic acid91958-27-91-(4-nitrophenyl)cyclohexane-1-carboxylic acidcyclohexanecarboxylic acid, 1-(4-nitrophenyl)-ALBB-020629AKOS0049125621-(4-Nitrophenyl)-cyclohexanecarboxylic acid
Database identifiers
- CAS
91958-27-9
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 322
Physicochemical properties
- Melting point
- 175 · 175-177 °C(Solv: ethanol (64-17-5))
- Boiling point
- 434 · 434.0±38.0 °C(Predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- pka
- 4.03 · 4.03±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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