3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile

• ChemBase ID: 99689
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: OC(c1ccccc1)(C(F)(F)F)C#N
• Canonical SMILES: N#CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)8(14,6-13)7-4-2-1-3-5-7/h1-5,14H
• InChIKey: FFXHDJHFAYTIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile
• Synonyms: 1-Cyano-1-phenyl-2,2,2-trifluoroethanol; 1-Cyano-1-phenyl-2,2,2-trifluoroethanol; 1-氰基-1-苯基-2,2,2-三氟乙醇

Database IDs

• CAS Number: 20445-04-9
• MDL Number: MFCD04974063
• PubChem SID: 162085946; 24879820
• PubChem CID: 4607338

CALCULATED PROPERTIES

• Acid pKa: 8.100691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.983752
• LogD (pH = 7.4): 1.9060304
• Log P: 1.9848387
• Molar Refractivity: 43.0979 cm^3
• Polarizability: 15.748674 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C(lit.)

Safety Information

• Storage Warning: Toxic
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F3CC(CN)(C6H5)OH

DETAILS

Sigma Aldrich - 559393

Packaging
5 g in glass bottle