2-butylpropanedinitrile

• ChemBase ID: 251289
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: N#CC(C#N)CCCC
• Canonical SMILES: CCCCC(C#N)C#N
• InChI: InChI=1S/C7H10N2/c1-2-3-4-7(5-8)6-9/h7H,2-4H2,1H3
• InChIKey: IHHJYYHYSAGXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06215024
• PubChem SID: 164307199
• PubChem CID: 12751987

CALCULATED PROPERTIES

• Acid pKa: 9.2502165
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6613969
• LogD (pH = 7.4): 1.6554892
• Log P: 1.6614728
• Molar Refractivity: 35.3239 cm^3
• Polarizability: 13.307462 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.698

Product Information

• Purity: 95%