2-phenyl(1,2-13C2)acetonitrile

• ChemBase ID: 134853
• Molecular Formular: C8H7N
• Molecular Mass: 119.13318968
• Monoisotopic Mass: 119.06455891
• SMILES: c1ccc(cc1)[13CH2][13C]#N
• Canonical SMILES: N#[13C][13CH2]c1ccccc1
• InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/i6+1,7+1
• InChIKey: SUSQOBVLVYHIEX-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1,2-^1^3C₂)acetonitrile
• IUPAC Traditional name: 2-phenyl(1,2-^1^3C₂)acetonitrile
• Synonyms: Phenylacetonitrile-1,2-13C2; Benzyl cyanide-13C2; 苯乙腈-1,2-13C2; 苄腈-13C2

Database IDs

• CAS Number: 286425-40-9
• MDL Number: MFCD00084034
• PubChem SID: 162229129
• PubChem CID: 71308945

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: 1.032 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2470
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 24/25-26-32-36/37/38-50/53
• Safety Statements: 7-28-29-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H315-H319-H330-H335-H400
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2470 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 119.11 by atom % calculation
• Linear Formula: C6H513CH213CN

DETAILS

Sigma Aldrich - 589373

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.