2-[3-(3-fluorophenyl)phenyl]ethan-1-ol

• ChemBase ID: 69140
• Molecular Formular: C14H13FO
• Molecular Mass: 216.2508232
• Monoisotopic Mass: 216.09504326
• SMILES: C(Cc1cc(ccc1)c1cc(ccc1)F)O
• Canonical SMILES: OCCc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C14H13FO/c15-14-6-2-5-13(10-14)12-4-1-3-11(9-12)7-8-16/h1-6,9-10,16H,7-8H2
• InChIKey: FMHKJMVEPWSTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)phenyl]ethanol
• Synonyms: 3-(3-Fluorophenyl)phenethyl alcohol

Database IDs

• CAS Number: 840522-20-5
• MDL Number: MFCD06201116
• PubChem SID: 162034869
• PubChem CID: 2759128

CALCULATED PROPERTIES

• Acid pKa: 15.870726
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2844846
• LogD (pH = 7.4): 3.2844846
• Log P: 3.2844846
• Molar Refractivity: 62.9815 cm^3
• Polarizability: 25.167044 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%