(S)-(pentafluorophenyl)(phenyl)methanol

• ChemBase ID: 93364
• Molecular Formular: C13H7F5O
• Molecular Mass: 274.186096
• Monoisotopic Mass: 274.04170594
• SMILES: Fc1c(c(c(c(c1F)F)F)[C@H](c1ccccc1)O)F
• Canonical SMILES: O[C@H](c1c(F)c(F)c(c(c1F)F)F)c1ccccc1
• InChI: InChI=1S/C13H7F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5,13,19H/t13-/m0/s1
• InChIKey: PMIIFKURPQGSMI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-(pentafluorophenyl)(phenyl)methanol
• IUPAC Traditional name: (S)-(pentafluorophenyl)(phenyl)methanol
• Synonyms: (R)-2,3,4,5,6-Pentafluorobenzhydrol

Database IDs

• MDL Number: MFCD03788497
• PubChem SID: 162080049
• PubChem CID: 7003728

CALCULATED PROPERTIES

• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.80268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.703646
• LogD (pH = 7.4): 3.7036443
• Log P: 3.703646
• Molar Refractivity: 58.2387 cm^3
• Polarizability: 21.15242 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant