3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile

• ChemBase ID: 99511
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: FC(F)(F)C(O)(C#N)C
• Canonical SMILES: N#CC(C(F)(F)F)(O)C
• InChI: InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3
• InChIKey: XDCMNDCKYSQKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
• Synonyms: 1,1,1-Trifluoroacetone cyanohydrin; 2-Hydroxy-2-methyl-3,3,3-trifluoropropionitrile; 2-Hydroxy-2-(trifluoromethyl)propanenitrile; 2-Cyano-1,1,1-trifluoro-2-propanol; 2-Hydroxy-2-(trifluoromethyl)propionitrile; 1,1,1-Trifluoroacetone cyanohydrin; 1,1,1-三氟丙酮氰醇

Database IDs

• CAS Number: 335-08-0
• EC Number: 000-000-0
• MDL Number: MFCD00040885
• Beilstein Number: 1758723
• PubChem SID: 162085775
• PubChem CID: 274400

CALCULATED PROPERTIES

• Acid pKa: 8.822742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6169672
• LogD (pH = 7.4): 0.6010848
• Log P: 0.6171735
• Molar Refractivity: 23.2339 cm^3
• Polarizability: 8.426933 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/40mm; 68-69°C/40mm
• Flash Point: 60°C; 60°C(140°F)
• Density: 1.276
• Refractive Index: 1.338; 1.3380

Safety Information

• Storage Warning: Moisture Sensitive; Very Toxic/Flammable/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: UN2929
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 26/27/28-50/53
• Safety Statements: 27/28-36/37-45-57
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Hazard statements: H300-H310-H330-H226-H400-H410
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A

Product Information

• Purity: 95%