cyclobutanecarbonitrile

• ChemBase ID: 257815
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: N#CC1CCC1
• Canonical SMILES: N#CC1CCC1
• InChI: InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2
• InChIKey: GFBLFDSCAKHHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanecarbonitrile
• IUPAC Traditional name: cyclobutanecarbonitrile
• Synonyms: Cyanocyclobutane; Cyclobutyl cyanide; Cyclobutanecarbonitrile; cyclobutanecarbonitrile; 环丁烷甲腈

Database IDs

• CAS Number: 4426-11-3
• EC Number: 224-606-1
• MDL Number: MFCD00013735
• Beilstein Number: 2037573
• PubChem SID: 164313725
• PubChem CID: 78148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0589681
• LogD (pH = 7.4): 1.0589681
• Log P: 1.0589681
• Molar Refractivity: 23.6232 cm^3
• Polarizability: 9.050953 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C
• Flash Point: 42°C(107°F)
• Density: 0.868
• Refractive Index: 1.4325
• Hydrophobicity(logP): 0.519

Safety Information

• European Hazard Symbols: X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H331-H302-H312-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%