2,3-diphenylprop-2-enenitrile

• ChemBase ID: 146975
• Molecular Formular: C15H11N
• Molecular Mass: 205.25454
• Monoisotopic Mass: 205.08914936
• SMILES: c1ccc(cc1)/C=C(\C#N)/c1ccccc1
• Canonical SMILES: N#C/C(=C\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C15H11N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11H
• InChIKey: VFOKYTYWXOYPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylprop-2-enenitrile
• IUPAC Traditional name: 2,3-diphenylprop-2-enenitrile
• Synonyms: α-Phenylcinnamonitrile; α-苯基肉桂腈

Database IDs

• CAS Number: 2510-95-4
• EC Number: 219-726-6
• MDL Number: MFCD00001864
• PubChem SID: 162241167; 24898290
• PubChem CID: 1268119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0287895
• LogD (pH = 7.4): 4.0287895
• Log P: 4.0287895
• Molar Refractivity: 66.4913 cm^3
• Polarizability: 25.27316 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.)

Safety Information

• RTECS: AT6225000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5CH=C(C6H5)CN

DETAILS

Sigma Aldrich - P22206

Packaging
5 g in glass bottle