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

• ChemBase ID: 180041
• Molecular Formular: C9H12N3P
• Molecular Mass: 193.185441
• Monoisotopic Mass: 193.07688403
• SMILES: P(CCC#N)(CCC#N)CCC#N
• Canonical SMILES: N#CCCP(CCC#N)CCC#N
• InChI: InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2
• InChIKey: CHZAMJVESILJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-cyanoethyl)phosphanyl]propanenitrile; N,N'-dibutyl-N'',N'''-dimethyl-2-tetradecylpropanediamide
• IUPAC Traditional name: 3-[bis(2-cyanoethyl)phosphanyl]propanenitrile; N,N'-dibutyl-N'',N'''-dimethyl-2-tetradecylpropanediamide
• Synonyms: Tris-(2-cyanoethyl)-phosphine; N1,N3-dibutyl-N1,N3-dimethyl-2-tetradecyl-Propanediamide; Tris(2-cyanoethyl)phosphine; 三(2-氰乙基)膦

Database IDs

• CAS Number: 145631-80-7; 4023-53-4
• EC Number: 223-687-0
• MDL Number: MFCD00013828
• PubChem SID: 164235951
• PubChem CID: 77639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5809123
• LogD (pH = 7.4): -0.58090013
• Log P: -0.5809
• Molar Refractivity: 56.0949 cm^3
• Polarizability: 19.578602 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline; white solid
• Melting Point: 97-98°C
• Boiling Point: 235°C/0.9mm

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3464
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/25-36/37/38
• Safety Statements: 4-9-20-26-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A

Product Information

• Purity: 94%; 95%