Basic information
- CAS
6281-53-4- Standard SMILES
O=[N+]([O-])c1ccc(O)c(C2CCCCC2)c1- InChIKey
JXGVRKOUPGWANZ-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- 2-Cyclohexyl-4-nitrophenol
- IUPAC
- 2-cyclohexyl-4-nitrophenol
- English name
- 2-cyclohexyl-4-nitrophenol
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.2524
Names & synonyms
2-Cyclohexyl-4-nitrophenol6281-53-4Phenol, 2-cyclohexyl-4-nitro-A2C4G4US97NSC-5804EINECS 228-492-4AI3-24569DTXSID40211911NSC 5804RefChem:86617DTXCID70134402228-492-4
Show more names
MLS002637838NSC5804UNII-A2C4G4US97CHEMBL1873093SCHEMBL11341964JXGVRKOUPGWANZ-UHFFFAOYSA-NHMS3085O19AKOS025397139
Database identifiers
- CAS
6281-53-4- PubChem CID
- 80481
- DTXSID
DTXSID40211911- ChEMBL
CHEMBL1873093- UNII
- A2C4G4US97
- EC Number
- 228-492-4
- Nikkaji
- J211.523I
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 313.8 · 313.8±35.0 °C(Predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- pka
- 7.04 · 7.04±0.16(Predicted)
- FDA UNII
- 2 C4G4US97 · A2C4G4US97
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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