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

• ChemBase ID: 40745
• Molecular Formular: C12H11F3N2
• Molecular Mass: 240.2243496
• Monoisotopic Mass: 240.08743302
• SMILES: C(=C\N(C)C)(/c1cc(ccc1)C(F)(F)F)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3/b10-8+
• InChIKey: BGTHQANSTMIOOQ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile; (2Z)-3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile; (2Z)-3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-(Dimethylamino)-2-[3-(trifluoromethyl)phenyl]acrylonitrile 97%; 3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acrylonitrile; 3-(Dimethylamino)-2-[3-(trifluoromethyl)phenyl]-acrylonitrile

Database IDs

• CAS Number: 62738-99-2
• MDL Number: MFCD00215017
• PubChem SID: 162045508
• PubChem CID: 2774269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.884385
• LogD (pH = 7.4): 2.8914433
• Log P: 2.891534
• Molar Refractivity: 60.401 cm^3
• Polarizability: 21.405632 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 107 °C; 104-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%