N-(2H3)methyl(2H3)ethan(2H)amide

• ChemBase ID: 148261
• Molecular Formular: C3H7NO
• Molecular Mass: 73.09378
• Monoisotopic Mass: 73.05276385
• SMILES: CC(=O)NC
• Canonical SMILES: CNC(=O)C
• InChI: InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
• InChIKey: OHLUUHNLEMFGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl(^2H₃)ethan(^2H)amide
• IUPAC Traditional name: deuterated dmf
• Synonyms: N-Methylacetamide-d7; N-甲基乙酰胺-d7

Database IDs

• CAS Number: 3669-74-7
• MDL Number: MFCD02093757
• PubChem SID: 24874117; 162242437
• PubChem CID: 16213788

CALCULATED PROPERTIES

• Acid pKa: 16.466064
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8066124
• LogD (pH = 7.4): -0.80661225
• Log P: -0.80661225
• Molar Refractivity: 19.3626 cm^3
• Polarizability: 7.48225 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28 °C(lit.)
• Boiling Point: 204-206 °C(lit.)
• Flash Point: 108 °C; 226.4 °F
• Density: 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-P308 + P313

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CD3COND(CD3)

DETAILS

Sigma Aldrich - 522694

Packaging
5 g in glass bottle
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.