triphenylprop-2-enenitrile

• ChemBase ID: 301884
• Molecular Formular: C21H15N
• Molecular Mass: 281.3505
• Monoisotopic Mass: 281.12044949
• SMILES: c1ccc(cc1)/C(=C(\c1ccccc1)/c1ccccc1)/C#N
• Canonical SMILES: N#C/C(=C(/c1ccccc1)\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
• InChIKey: OPACMJHTQWVSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenylprop-2-enenitrile
• IUPAC Traditional name: triphenylacrylonitrile
• Synonyms: Cyanotriphenylethylene; Triphenylacrylonitrile; 三苯基丙烯酰腈

Database IDs

• CAS Number: 6304-33-2
• EC Number: 228-610-4
• MDL Number: MFCD00013811
• Beilstein Number: 1980289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.461988
• LogD (pH = 7.4): 5.461988
• Log P: 5.461988
• Molar Refractivity: 100.044 cm^3
• Polarizability: 34.90793 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• RTECS: AT7100000
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%