(3-chloro-5-fluorophenyl)(phenyl)methanol

• ChemBase ID: 97248
• Molecular Formular: C13H10ClFO
• Molecular Mass: 236.6693032
• Monoisotopic Mass: 236.04042084
• SMILES: OC(c1ccccc1)c1cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C13H10ClFO/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8,13,16H
• InChIKey: DZILTMPJQKYUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-fluorophenyl)(phenyl)methanol
• IUPAC Traditional name: (3-chloro-5-fluorophenyl)(phenyl)methanol
• Synonyms: 3-Chloro-5-fluorobenzhydrol 97%

Database IDs

• MDL Number: MFCD06201250
• PubChem SID: 162083859
• PubChem CID: 2757535

CALCULATED PROPERTIES

• Acid pKa: 13.548296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.736883
• LogD (pH = 7.4): 3.7368824
• Log P: 3.736883
• Molar Refractivity: 62.1779 cm^3
• Polarizability: 23.902657 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant