3-{[1,3-bis(2-cyanoethoxy)propan-2-yl]oxy}propanenitrile

• ChemBase ID: 303267
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: C(COCC(COCCC#N)OCCC#N)C#N
• Canonical SMILES: N#CCCOC(COCCC#N)COCCC#N
• InChI: InChI=1S/C12H17N3O3/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14/h12H,1-3,7-11H2
• InChIKey: ALGVJKNIAOBBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,3-bis(2-cyanoethoxy)propan-2-yl]oxy}propanenitrile
• IUPAC Traditional name: 3-{[1,3-bis(2-cyanoethoxy)propan-2-yl]oxy}propanenitrile
• Synonyms: 1,2,3-Tris(2-cyanoethoxy)propane; 1,2,3-三-(2-氰乙氧基)丙烷

Database IDs

• CAS Number: 2465-93-2
• EC Number: 219-573-5
• MDL Number: MFCD00019868

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.59079975
• LogD (pH = 7.4): -0.59079975
• Log P: -0.59079975
• Molar Refractivity: 64.0596 cm^3
• Polarizability: 24.52954 Å^3
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Density: 1.107

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%