benzonitrile

• ChemBase ID: 136308
• Molecular Formular: C7H5N
• Molecular Mass: 104.11395484
• Monoisotopic Mass: 104.045554
• SMILES: c1ccc(cc1)[13C]#N
• Canonical SMILES: N#[13C]c1ccccc1
• InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H/i6+1
• InChIKey: JFDZBHWFFUWGJE-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzonitrile
• IUPAC Traditional name: benzonitrile
• Synonyms: Phenyl cyanide-13C; Benzonitrile-(nitrile-13C)

Database IDs

• MDL Number: MFCD18632579
• PubChem SID: 162230578
• PubChem CID: 12208111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.829342
• LogD (pH = 7.4): 1.829342
• Log P: 1.829342
• Molar Refractivity: 31.7796 cm^3
• Polarizability: 12.177798 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.)
• Boiling Point: 191 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21/22
• Safety Statements: 23
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 104.10 by atom % calculation
• Linear Formula: C6H513CN

DETAILS

Sigma Aldrich - 733024

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.