(2H3)prop-2-enamide

• ChemBase ID: 135435
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: C=CC(=O)N
• Canonical SMILES: NC(=O)C=C
• InChI: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
• InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)prop-2-enamide
• IUPAC Traditional name: (^2H₃)prop-2-enamide
• Synonyms: Acrylamide-2,3,3-d3; 2-Propenamide-d3; Acrylic Amide-d3; Bio-Acrylamide 50-d3; Ethylenecarboxamide-d3; NSC 7785-d3; Propenamide-d3; Vinyl Amide-d3; Acrylamide-d3; 丙烯酰胺-2,3,3-d3

Database IDs

• CAS Number: 122775-19-3
• MDL Number: MFCD00143546
• PubChem SID: 162229709
• PubChem CID: 12209671

CALCULATED PROPERTIES

• Acid pKa: 16.699757
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27400455
• LogD (pH = 7.4): -0.27399543
• Log P: -0.2739953
• Molar Refractivity: 19.1136 cm^3
• Polarizability: 7.2341156 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 82-84°C; 82-86 °C(lit.)
• Boiling Point: 125 °C/25 mmHg(lit.)
• Flash Point: 138 °C; 280.4 °F
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Toxic (T)
• UN Number: 2074
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-46-20/21-25-36/38-43-48/23/24/25-62
• Safety Statements: 53-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H317-H319-H332-H340-H350-H361f-H372
• GHS Precautionary statements: P201-P280-P301 + P310-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 2074 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 74.04 by atom % calculation
• Linear Formula: D2C=CDCONH2

DETAILS

Sigma Aldrich - 636568

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.

Toronto Research Chemicals - A191302

Used as chemical intermediate in production of polyacrylamides, for use in protein electrophoresis (PAGE), synthesis of dyes and copolymers for contact lenses. It is reasonably anticipated to be a human carcinogen.

REFERENCES

• Peterson, R.E., et al.: Toxicol. Appl. Pharmacol., 33, 142 (1975)
• Mottram, D.S., et al.: Nature, 419, 448 (1975)
• Tareke, E., et al.: J. Agric. Food Chem., 50, 4998 (1975)