3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase ID: 9725
• Molecular Formular: C11H5F6N
• Molecular Mass: 265.1545192
• Monoisotopic Mass: 265.03261849
• SMILES: C(=C\C#N)/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: N#C/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H/b2-1+
• InChIKey: XZINYAZSRZTYPY-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile; (2E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile; (2E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-[3,5-Bis(trifluoromethyl)phenyl]acrylonitrile 97%; 3-[3,5-Bis(trifluoromethyl)phenyl]acrylonitrile; 3-[3,5-Bis(trifluoromethyl)phenyl]acrylonitrile; 3,5-Bis(trifluoromethyl)cinnamonitrile; 3,5-双(三氟甲基)肉桂腈

Database IDs

• CAS Number: 175136-63-7
• MDL Number: MFCD00051605
• PubChem SID: 160973032
• PubChem CID: 5702812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.116399
• LogD (pH = 7.4): 4.116399
• Log P: 4.116399
• Molar Refractivity: 53.9866 cm^3
• Polarizability: 18.200836 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80°C; 80-83°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%