pyrrolidine-1-carbonitrile

• ChemBase ID: 85604
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: N#CN1CCCC1
• Canonical SMILES: N#CN1CCCC1
• InChI: InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
• InChIKey: QJRYYOWARFCJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carbonitrile
• IUPAC Traditional name: pyrrolidine-1-carbonitrile
• Synonyms: Pyrrolidine-1-carbonitrile

Database IDs

• CAS Number: 1530-88-7
• MDL Number: MFCD00003165
• PubChem SID: 162072720
• PubChem CID: 73737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5764834
• LogD (pH = 7.4): 0.5764834
• Log P: 0.5764834
• Molar Refractivity: 28.488 cm^3
• Polarizability: 10.194319 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77°C/1.8mm
• Flash Point: 107°C
• Density: 0.954

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%