2-(2H3)methyl(2H2)prop-2-enenitrile

• ChemBase ID: 136420
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• SMILES: C=C(C#N)C
• Canonical SMILES: CC(=C)C#N
• InChI: InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3
• InChIKey: GYCMBHHDWRMZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₂)prop-2-enenitrile
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₂)prop-2-enenitrile
• Synonyms: Methacrylonitrile-d5

Database IDs

• CAS Number: 32376-01-5
• MDL Number: MFCD02683448
• PubChem SID: 162230690
• PubChem CID: 11506442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1531134
• LogD (pH = 7.4): 1.1531134
• Log P: 1.1531134
• Molar Refractivity: 20.6278 cm^3
• Polarizability: 7.6987753 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C(lit.)
• Flash Point: 12 °C; 53.6 °F
• Density: 0.858 g/mL at 25 °C
• Refractive Index: n20/D 1.399(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3079
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-23/24/25-43
• Safety Statements: 9-16-18-29-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H317-H331
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P311
• RID/ADR: UN 3079 3/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 71.97 by atom % calculation
• Linear Formula: D2C=C(CD3)CN

DETAILS

Sigma Aldrich - 693480

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.