2-ethylpropanedinitrile

• ChemBase ID: 251282
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: N#CC(C#N)CC
• Canonical SMILES: CCC(C#N)C#N
• InChI: InChI=1S/C5H6N2/c1-2-5(3-6)4-7/h5H,2H2,1H3
• InChIKey: PLKGLZXMDLCSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpropanedinitrile
• IUPAC Traditional name: 2-ethylpropanedinitrile
• Synonyms: 2-ethylpropanedinitrile

Database IDs

• MDL Number: MFCD01715998
• PubChem SID: 164307192
• PubChem CID: 19426

CALCULATED PROPERTIES

• Acid pKa: 9.433489
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77228564
• LogD (pH = 7.4): 0.7684022
• Log P: 0.7723354
• Molar Refractivity: 26.1219 cm^3
• Polarizability: 9.6342945 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70°C
• Hydrophobicity(logP): -0.36

Product Information

• Purity: 95%