3-(propylamino)propanenitrile

• ChemBase ID: 52207
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: C(#N)CCNCCC
• Canonical SMILES: CCCNCCC#N
• InChI: InChI=1S/C6H12N2/c1-2-5-8-6-3-4-7/h8H,2-3,5-6H2,1H3
• InChIKey: MZQXEAUWIMFFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylamino)propanenitrile
• IUPAC Traditional name: 3-(propylamino)propanenitrile
• Synonyms: 3-(Propylamino)propionitrile

Database IDs

• CAS Number: 7249-87-8
• MDL Number: MFCD00060314
• PubChem SID: 162056970
• PubChem CID: 81663

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.1166925
• LogD (pH = 7.4): -0.38622817
• Log P: 0.45939678
• Molar Refractivity: 33.7293 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 119-121°C/30mm
• Density: 0.86

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%