2-phenyl(1-13C)acetonitrile

• ChemBase ID: 138677
• Molecular Formular: C8H7N
• Molecular Mass: 118.14053484
• Monoisotopic Mass: 118.06120407
• SMILES: c1ccc(cc1)C[13C]#N
• Canonical SMILES: N#[13C]Cc1ccccc1
• InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/i7+1
• InChIKey: SUSQOBVLVYHIEX-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1-^1^3C)acetonitrile
• IUPAC Traditional name: 2-phenyl(1-^1^3C)acetonitrile
• Synonyms: Phenyl(acetonitrile-1-13C); Benzyl cyanide-(cyano-13C); 苯基(乙腈-1-13C); 苄腈-氰基-13C

Database IDs

• CAS Number: 83552-81-2
• MDL Number: MFCD00084033
• PubChem SID: 24872230; 162232928
• PubChem CID: 12214622

CALCULATED PROPERTIES

• Acid pKa: 14.333496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6689429
• LogD (pH = 7.4): 1.6689429
• Log P: 1.6689429
• Molar Refractivity: 36.3449 cm^3
• Polarizability: 13.868037 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24 °C(lit.)
• Boiling Point: 233-234 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.024 g/mL at 25 °C
• Refractive Index: n20/D 1.523(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2470
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24-26
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310
• RID/ADR: UN 2470 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 118.14 by atom % calculation
• Linear Formula: C6H5CH213CN

DETAILS

Sigma Aldrich - 486965

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.