(2H)methan(2H2)amide

• ChemBase ID: 139030
• Molecular Formular: CH3NO
• Molecular Mass: 45.04062
• Monoisotopic Mass: 45.02146372
• SMILES: C(=O)N
• Canonical SMILES: NC=O
• InChI: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
• InChIKey: ZHNUHDYFZUAESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H)methan(^2H₂)amide
• IUPAC Traditional name: (^2H)methan(^2H₂)amide
• Synonyms: Formamide-d3; 甲酰胺-d3

Database IDs

• CAS Number: 43380-64-9
• MDL Number: MFCD00144375
• PubChem SID: 162233281; 24872117
• PubChem CID: 16213298

CALCULATED PROPERTIES

• Acid pKa: 16.66931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0789871
• LogD (pH = 7.4): -1.078987
• Log P: -1.078987
• Molar Refractivity: 9.9754 cm^3
• Polarizability: 3.849606 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-3 °C(lit.)
• Boiling Point: 210 °C(lit.)
• Flash Point: 154 °C; 309.2 °F
• Density: 1.209 g/mL at 25 °C
• Refractive Index: n20/D 1.447(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 61
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360D
• GHS Precautionary statements: P201-P308 + P313

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 48.00 by atom % calculation
• Linear Formula: DCOND2

DETAILS

Sigma Aldrich - 485683

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.