N-(2H3)methylformamide

• ChemBase ID: 136081
• Molecular Formular: C2H5NO
• Molecular Mass: 59.0672
• Monoisotopic Mass: 59.03711379
• SMILES: CNC=O
• Canonical SMILES: CNC=O
• InChI: InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
• InChIKey: ATHHXGZTWNVVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methylformamide
• IUPAC Traditional name: N-(^2H₃)methylformamide
• Synonyms: N-Methyl-d3-formamide; N-甲基-D3-甲酰胺

Database IDs

• MDL Number: MFCD01074008
• PubChem SID: 162230352
• PubChem CID: 12198844

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.54298
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.85531116
• LogD (pH = 7.4): -0.855311
• Log P: -0.855311
• Molar Refractivity: 14.8721 cm^3
• Polarizability: 5.658248 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Physical Property

• Boiling Point: 198-199 °C
• Flash Point: 111 °C; 231.8 °F
• Density: 1.062 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 61-21
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H360
• GHS Precautionary statements: P201-P280-P308 + P313

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: HCONHCD3

DETAILS

Sigma Aldrich - 659541

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.