(2H5)benzonitrile

• ChemBase ID: 147018
• Molecular Formular: C7H5N
• Molecular Mass: 103.1213
• Monoisotopic Mass: 103.04219917
• SMILES: c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccccc1
• InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
• InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)benzonitrile
• IUPAC Traditional name: (^2H₅)benzonitrile
• Synonyms: Phenyl-d5 cyanide; Benzonitrile-d5; 氰化苯-d5; 苯甲腈-d5

Database IDs

• CAS Number: 2102-15-0
• MDL Number: MFCD00190382
• PubChem SID: 24872699; 162241210
• PubChem CID: 16213528

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: 12.203628 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
• Density: 1.059 g/mL at 25 °C
• Refractive Index: n20/D 1.528(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2470
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22
• Safety Statements: 23
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• RID/ADR: UN 2470 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 108.10 by atom % calculation
• Linear Formula: C6D5CN

DETAILS

Sigma Aldrich - 491896

Packaging
1 g in ampule
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.