3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase ID: 43307
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: C(c1cc(/C(=C/O)/C#N)ccc1)(F)(F)F
• Canonical SMILES: O/C=C(/c1cccc(c1)C(F)(F)F)\C#N
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)9-3-1-2-7(4-9)8(5-14)6-15/h1-4,6,15H/b8-6+
• InChIKey: UUHQFPZKTAMWSO-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile; (2Z)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: 3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile; (2Z)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-hydroxy-2-[3-(trifluoromethyl)phenyl]acrylonitrile; 3-Hydroxy-2-[3-(trifluoromethyl)phenyl]-acrylonitrile

Database IDs

• CAS Number: 62739-04-2
• MDL Number: MFCD12025877
• PubChem SID: 162048070
• PubChem CID: 21447866

CALCULATED PROPERTIES

• Acid pKa: 6.6989007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6864572
• LogD (pH = 7.4): 1.9338046
• Log P: 2.7130866
• Molar Refractivity: 48.6742 cm^3
• Polarizability: 17.330116 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%