4-ethenylbenzonitrile

• ChemBase ID: 295929
• Molecular Formular: C9H7N
• Molecular Mass: 129.15858
• Monoisotopic Mass: 129.05784923
• SMILES: C=Cc1ccc(cc1)C#N
• Canonical SMILES: C=Cc1ccc(cc1)C#N
• InChI: InChI=1S/C9H7N/c1-2-8-3-5-9(7-10)6-4-8/h2-6H,1H2
• InChIKey: SNTUCKQYWGHZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenylbenzonitrile
• IUPAC Traditional name: 4-ethenylbenzonitrile
• Synonyms: 4-Vinylbenzonitrile; 4-Cyanostyrene; 4-氰基苯乙烯

Database IDs

• CAS Number: 3435-51-6
• MDL Number: MFCD00080445
• PubChem SID: 180681460
• PubChem CID: 76967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.566044
• LogD (pH = 7.4): 2.566044
• Log P: 2.566044
• Molar Refractivity: 41.4659 cm^3
• Polarizability: 15.715689 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93°C/3mm
• Refractive Index: 1.5775

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• 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: 97%, stab. with 0.05% 4-tert-butyl catechol