(2Z)-3-amino-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase ID: 42132
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: C(=C\C#N)(/c1ccc(cc1)C(F)(F)F)\N
• Canonical SMILES: N#C/C=C(/c1ccc(cc1)C(F)(F)F)\N
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-5H,15H2/b9-5-
• InChIKey: YKHUYEGEZRFKOV-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-Amino-3-[4-(trifluoromethyl)phenyl]acrylonitrile

Database IDs

• CAS Number: 71682-89-8
• MDL Number: MFCD01871638
• PubChem SID: 162046895
• PubChem CID: 5524790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8474702
• LogD (pH = 7.4): 1.847818
• Log P: 1.8478224
• Molar Refractivity: 51.5627 cm^3
• Polarizability: 17.793213 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%