(1-13C)prop-2-enenitrile

• ChemBase ID: 137838
• Molecular Formular: C3H3N
• Molecular Mass: 54.05527484
• Monoisotopic Mass: 54.02990394
• SMILES: C=C[13C]#N
• Canonical SMILES: C=C[13C]#N
• InChI: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2/i3+1
• InChIKey: NLHHRLWOUZZQLW-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)prop-2-enenitrile
• IUPAC Traditional name: (1-^1^3C)prop-2-enenitrile
• Synonyms: Acrylonitrile-1-13C; 丙烯腈-1-13C

Database IDs

• CAS Number: 91628-87-4
• MDL Number: MFCD00083873
• PubChem SID: 162232099; 24872680
• PubChem CID: 12196256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7575628
• LogD (pH = 7.4): 0.7575628
• Log P: 0.7575628
• Molar Refractivity: 16.2707 cm^3
• Polarizability: 5.8550863 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -83 °C(lit.)
• Boiling Point: 77 °C(lit.)
• Flash Point: 23 °F; -5 °C
• Density: 0.830 g/mL at 25 °C
• Refractive Index: n20/D 1.391(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1093
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H310-H315-H318-H330-H335-H350
• GHS Precautionary statements: P201-P210-P260-P280-P284-P301 + P310
• RID/ADR: UN 1093 3/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 54.05 by atom % calculation
• Linear Formula: H2C=CH13CN

DETAILS

Sigma Aldrich - 491721

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.