2-hydroxy-2-(trifluoromethyl)butanenitrile

• ChemBase ID: 8109
• Molecular Formular: C5H6F3NO
• Molecular Mass: 153.1024496
• Monoisotopic Mass: 153.04014848
• SMILES: CCC(C#N)(C(F)(F)F)O
• Canonical SMILES: CCC(C(F)(F)F)(C#N)O
• InChI: InChI=1S/C5H6F3NO/c1-2-4(10,3-9)5(6,7)8/h10H,2H2,1H3
• InChIKey: MFDZRGPBIWWYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(trifluoromethyl)butanenitrile
• IUPAC Traditional name: 2-hydroxy-2-(trifluoromethyl)butanenitrile
• Synonyms: 1,1,1-Trifluoro-2-butanone cyanohydrin

Database IDs

• CAS Number: 203302-91-4
• MDL Number: MFCD00236720
• PubChem SID: 160971416
• PubChem CID: 2777073

CALCULATED PROPERTIES

• Acid pKa: 8.715491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1394318
• LogD (pH = 7.4): 1.1192055
• Log P: 1.1396959
• Molar Refractivity: 27.7579 cm^3
• Polarizability: 10.145957 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-78°C/40mm

Safety Information

• Storage Warning: IRRITANT, TOXIC
• TSCA Listed: false

Product Information

• Purity: 95+%