1-[(1-methylcyclohexyl)methoxy]-4-nitrobenzene

• ChemBase ID: 173486
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1(CCCCC1)(COc1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: CC1(CCCCC1)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H19NO3/c1-14(9-3-2-4-10-14)11-18-13-7-5-12(6-8-13)15(16)17/h5-8H,2-4,9-11H2,1H3
• InChIKey: PUXZSURAFWGSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylcyclohexyl)methoxy]-4-nitrobenzene
• IUPAC Traditional name: 1-[(1-methylcyclohexyl)methoxy]-4-nitrobenzene
• Synonyms: 1-Methyl-1-cyclohexanemethyl-4-nitrophenyl; (1-Methylcyclohexanyl)methyl-4-nitrophenyl Ether

Database IDs

• CAS Number: 85002-76-2
• PubChem SID: 164229396
• PubChem CID: 3290950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.247843
• LogD (pH = 7.4): 4.247843
• Log P: 4.247843
• Molar Refractivity: 69.989 cm^3
• Polarizability: 26.866776 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Crystalline Solid
• Melting Point: 59-60°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer