2-phenyl(2-13C)acetonitrile

• ChemBase ID: 138588
• Molecular Formular: C8H7N
• Molecular Mass: 118.14053484
• Monoisotopic Mass: 118.06120407
• SMILES: c1ccc(cc1)[13CH2]C#N
• Canonical SMILES: N#C[13CH2]c1ccccc1
• InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/i6+1
• InChIKey: SUSQOBVLVYHIEX-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73368-35-1
• MDL Number: MFCD00084032
• PubChem SID: 24872231; 162232841
• PubChem CID: 16213344

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: C6H513CH2CN

DETAILS

Sigma Aldrich - 486973

Packaging
500 mg 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.