7-chloroheptanenitrile

• ChemBase ID: 301946
• Molecular Formular: C7H12ClN
• Molecular Mass: 145.62988
• Monoisotopic Mass: 145.06582707
• SMILES: C(CCCCl)CCC#N
• Canonical SMILES: ClCCCCCCC#N
• InChI: InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2
• InChIKey: FXBITRHTKQZLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroheptanenitrile
• IUPAC Traditional name: 7-chloroheptanenitrile
• Synonyms: 7-Chloroheptanonitrile; 6-Chlorohexyl cyanide; 7-Chloroheptanenitrile; 7-氯庚醇腈

Database IDs

• CAS Number: 22819-91-6
• EC Number: 245-249-8
• MDL Number: MFCD00039504
• Beilstein Number: 1747798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2313268
• LogD (pH = 7.4): 2.2313268
• Log P: 2.2313268
• Molar Refractivity: 39.6336 cm^3
• Polarizability: 15.288969 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/0.6mm
• Density: 1.003
• Refractive Index: 1.4520

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 23-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%