(2H3)prop-2-enenitrile

• ChemBase ID: 137528
• Molecular Formular: C3H3N
• Molecular Mass: 53.06262
• Monoisotopic Mass: 53.0265491
• SMILES: C=CC#N
• Canonical SMILES: C=CC#N
• InChI: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
• InChIKey: NLHHRLWOUZZQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)prop-2-enenitrile
• IUPAC Traditional name: (^2H₃)prop-2-enenitrile
• Synonyms: Acrylonitrile-d3; 丙烯腈-d3

Database IDs

• CAS Number: 53807-26-4
• MDL Number: MFCD00143554
• PubChem SID: 24872058; 162231790
• PubChem CID: 12196257

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: 0 °C; 32 °F
• Density: 0.860 g/mL at 25 °C
• Refractive Index: n20/D 1.391(lit.)
• 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
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H315-H318-H331-H334-H335-H350
• GHS Precautionary statements: P201-P210-P261-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1093 3/PG 1

Product Information

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 56.02 by atom % calculation
• Linear Formula: D2C=CDCN

DETAILS

Sigma Aldrich - 485314

Packaging
1 g in ampule
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