cyclopent-1-ene-1-carbonitrile

• ChemBase ID: 296079
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: C1CC=C(C1)C#N
• Canonical SMILES: N#CC1=CCCC1
• InChI: InChI=1S/C6H7N/c7-5-6-3-1-2-4-6/h3H,1-2,4H2
• InChIKey: XBVZRFXCDCYXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopent-1-ene-1-carbonitrile
• IUPAC Traditional name: cyclopent-1-ene-1-carbonitrile
• Synonyms: 1-Cyanocyclopentene; 1-Cyclopentenyl cyanide; 1-Cyclopentenecarbonitrile; 氰基-1-环戊烯

Database IDs

• CAS Number: 3047-38-9
• MDL Number: MFCD00043765
• PubChem SID: 180681610
• PubChem CID: 137808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.520591
• LogD (pH = 7.4): 1.520591
• Log P: 1.520591
• Molar Refractivity: 29.1001 cm^3
• Polarizability: 10.653728 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/15mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%