(1,2,3-13C3)prop-2-enenitrile

• ChemBase ID: 134882
• Molecular Formular: C3H3N
• Molecular Mass: 56.04058451
• Monoisotopic Mass: 56.03661362
• SMILES: [13CH2]=[13CH][13C]#N
• Canonical SMILES: [13CH2]=[13CH][13C]#N
• InChI: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2/i1+1,2+1,3+1
• InChIKey: NLHHRLWOUZZQLW-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-enenitrile
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-enenitrile
• Synonyms: Acrylonitrile-13C3; Acrylon-13C3; Carbacryl-13C3; Cyanoethene-13C3; Cyanoethylene-13C3; Fumigrain-13C3; Propenenitrile-13C3; Vinyl Cyanide-13C3; NSC 6362-13C3; Acrylonitrile-13C3(stabilized with 35-45 ppm 4-hydroxy anisole (H750015)); 丙烯腈-13C3

Database IDs

• CAS Number: 202326-55-4
• MDL Number: MFCD00143551
• PubChem SID: 162229158; 24881130
• PubChem CID: 16217362

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: 0.850 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1093
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 45-11-23/24/25-37/38-41-43-51/53
• Safety Statements: 53-9-16-45-61
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H315-H317-H318-H331-H335-H350-H411
• GHS Precautionary statements: P201-P210-P261-P273-P280-P301 + P310
• RID/ADR: UN 1093 3/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 56.01 by atom % calculation
• Linear Formula: H213C=13CH13CN

DETAILS

Sigma Aldrich - 586641

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.