1-cyclohexyl-4-nitrobenzene

• ChemBase ID: 87684
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: [N+](=O)(c1ccc(cc1)C1CCCCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C12H15NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2
• InChIKey: FUVKJYZTELKRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-nitrobenzene
• IUPAC Traditional name: 1-cyclohexyl-4-nitro-benzene
• Synonyms: 4-Cyclohexyl-1-nitrobenzene 98%

Database IDs

• CAS Number: 5458-48-0
• MDL Number: MFCD00130008
• PubChem SID: 162074724
• PubChem CID: 79564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.028219
• LogD (pH = 7.4): 4.028219
• Log P: 4.028219
• Molar Refractivity: 59.5743 cm^3
• Polarizability: 22.423885 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Irritant/Keep Cold