4-(2,2,2-trifluoro-1-hydroxyethyl)benzonitrile

• ChemBase ID: 797197
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: c1(ccc(cc1)C(C(F)(F)F)O)C#N
• Canonical SMILES: OC(C(F)(F)F)c1ccc(cc1)C#N
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4,8,14H
• InChIKey: MMOIQOPXFPGFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
• IUPAC Traditional name: 4-(2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
• Synonyms: 4-(2,2,2-Trifluoro-1-hydroxyethyl)benzonitrile

Database IDs

• CAS Number: 107018-37-1

CALCULATED PROPERTIES

• Acid pKa: 10.700365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0768528
• LogD (pH = 7.4): 2.0766382
• Log P: 2.0768557
• Molar Refractivity: 43.7158 cm^3
• Polarizability: 15.8764305 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%