(3-chlorophenyl)(3-fluorophenyl)methanol

• ChemBase ID: 97243
• Molecular Formular: C13H10ClFO
• Molecular Mass: 236.6693032
• Monoisotopic Mass: 236.04042084
• SMILES: OC(c1cccc(c1)F)c1cc(ccc1)Cl
• Canonical SMILES: Fc1cccc(c1)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C13H10ClFO/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8,13,16H
• InChIKey: XQZHFEJWMCBAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(3-fluorophenyl)methanol
• IUPAC Traditional name: (3-chlorophenyl)(3-fluorophenyl)methanol
• Synonyms: (3-chlorophenyl)(3-fluorophenyl)methanol; 3-Chloro-3'-fluorobenzhydrol 97%

Database IDs

• MDL Number: MFCD06201311
• PubChem SID: 162083854
• PubChem CID: 2757532

CALCULATED PROPERTIES

• Acid pKa: 13.544755
• 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: 23.897451 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.308

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%