isocyanato(2H3)methane

• ChemBase ID: 136036
• Molecular Formular: C2H3NO
• Molecular Mass: 57.05132
• Monoisotopic Mass: 57.02146372
• SMILES: CN=C=O
• Canonical SMILES: CN=C=O
• InChI: InChI=1S/C2H3NO/c1-3-2-4/h1H3
• InChIKey: HAMGRBXTJNITHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanato(^2H₃)methane
• IUPAC Traditional name: isocyanato(^2H₃)methane
• Synonyms: Methyl-d3 isocyanate; 异氰酸甲酯-d3

Database IDs

• MDL Number: MFCD08702887
• PubChem SID: 162230307
• PubChem CID: 10486792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.04261953
• LogD (pH = 7.4): -0.04261953
• Log P: -0.04261953
• Molar Refractivity: 13.3382 cm^3
• Polarizability: 4.9727263 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 37-39 °C(lit.)
• Density: 1.018 g/mL at 25 °C
• Mass Shift: M+3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % D
• Contains: 0.1% HCl as stabilizer
• Mol. Weight: mol wt 60.04 by atom % calculation
• Linear Formula: CD3NCO

DETAILS

Sigma Aldrich - 616389

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.