(4-chloro-3-fluorophenyl)(4-methylphenyl)methanol

• ChemBase ID: 100708
• Molecular Formular: C14H12ClFO
• Molecular Mass: 250.6958832
• Monoisotopic Mass: 250.0560709
• SMILES: OC(c1ccc(cc1)C)c1cc(c(cc1)Cl)F
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(c(c1)F)Cl)O
• InChI: InChI=1S/C14H12ClFO/c1-9-2-4-10(5-3-9)14(17)11-6-7-12(15)13(16)8-11/h2-8,14,17H,1H3
• InChIKey: KQJJDUMRMOLNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-fluorophenyl)(4-methylphenyl)methanol
• IUPAC Traditional name: (4-chloro-3-fluorophenyl)(4-methylphenyl)methanol
• Synonyms: 4-Chloro-3-fluoro-4'-methylbenzhydrol 97%

Database IDs

• MDL Number: MFCD06201234
• PubChem SID: 162087381
• PubChem CID: 2757558

CALCULATED PROPERTIES

• Acid pKa: 13.636721
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.250304
• LogD (pH = 7.4): 4.250304
• Log P: 4.250304
• Molar Refractivity: 67.2191 cm^3
• Polarizability: 25.685564 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant