3-[(2-cyanoethyl)(phenyl)phosphanyl]propanenitrile

• ChemBase ID: 303324
• Molecular Formular: C12H13N2P
• Molecular Mass: 216.218781
• Monoisotopic Mass: 216.08163506
• SMILES: c1ccc(cc1)P(CCC#N)CCC#N
• Canonical SMILES: N#CCCP(c1ccccc1)CCC#N
• InChI: InChI=1S/C12H13N2P/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
• InChIKey: LIYGDNBFEBKBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)(phenyl)phosphanyl]propanenitrile
• IUPAC Traditional name: 3-[(2-cyanoethyl)(phenyl)phosphanyl]propanenitrile
• Synonyms: Bis(2-cyanoethyl)phenylphosphine; 双(2-氰基乙基)苯基膦

Database IDs

• CAS Number: 15909-92-9
• MDL Number: MFCD00013827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2857693
• LogD (pH = 7.4): 1.2942891
• Log P: 1.2944
• Molar Refractivity: 61.3975 cm^3
• Polarizability: 23.781652 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 72-73°C
• Boiling Point: 176-178°C/0.5mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3464
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A