1-(chloromethyl)-4-cyclohexylnaphthalene

• ChemBase ID: 164394
• Molecular Formular: C17H19Cl
• Molecular Mass: 258.78576
• Monoisotopic Mass: 258.11752829
• SMILES: c12c(c(ccc1CCl)C1CCCCC1)cccc2
• Canonical SMILES: ClCc1ccc(c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C17H19Cl/c18-12-14-10-11-16(13-6-2-1-3-7-13)17-9-5-4-8-15(14)17/h4-5,8-11,13H,1-3,6-7,12H2
• InChIKey: YCBGZXAJACCOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-cyclohexylnaphthalene
• IUPAC Traditional name: 1-(chloromethyl)-4-cyclohexylnaphthalene
• Synonyms: 1-(Chloromethyl)-4-cyclohexyl-naphthalene; 1-Chloromethyl-4-cyclohexylnaphthalene

Database IDs

• CAS Number: 71109-04-1
• PubChem SID: 162258529
• PubChem CID: 23346480

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6649537
• LogD (pH = 7.4): 5.6649537
• Log P: 5.6649537
• Molar Refractivity: 78.5667 cm^3
• Polarizability: 31.810389 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 68-72°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C369165

An intermediate in the preparation of Vedaprofen