(2H5)propanenitrile

• ChemBase ID: 148751
• Molecular Formular: C3H5N
• Molecular Mass: 55.0785
• Monoisotopic Mass: 55.04219917
• SMILES: CCC#N
• Canonical SMILES: CCC#N
• InChI: InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
• InChIKey: FVSKHRXBFJPNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)propanenitrile
• IUPAC Traditional name: (^2H₅)propanenitrile
• Synonyms: Propionitrile-d5; 丙腈-d5

Database IDs

• CAS Number: 10419-75-7
• MDL Number: MFCD00190504
• PubChem SID: 24871971; 162242926
• PubChem CID: 6914116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.535139
• LogD (pH = 7.4): 0.535139
• Log P: 0.535139
• Molar Refractivity: 16.2499 cm^3
• Polarizability: 6.096619 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -93 °C(lit.)
• Boiling Point: 97 °C(lit.)
• Flash Point: 42.8 °F; 6 °C
• Density: 0.842 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 2404
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20-25-27-36
• Safety Statements: 9-16-28-36/37-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H319-H332
• GHS Precautionary statements: P210-P264-P280-P301 + P310-P302 + P350-P305 + P351 + P338
• RID/ADR: UN 2404 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 60.06 by atom % calculation
• Linear Formula: C2D5CN

DETAILS

Sigma Aldrich - 486167

Packaging
5 g 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.