N-(2H3)methyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide

• ChemBase ID: 136767
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: CN(N=O)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=NN(S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3
• InChIKey: FFKZOUIEAHOBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide
• IUPAC Traditional name: N-(^2H₃)methyl-4-methyl-N'-oxobenzenesulfonohydrazide
• Synonyms: Diazald®-(N-methyl-d3); Diazald®-N-甲基-d3

Database IDs

• CAS Number: 42366-72-3
• MDL Number: MFCD00074893
• PubChem SID: 162231036; 24859822
• PubChem CID: 16212085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9265324
• LogD (pH = 7.4): 1.9265324
• Log P: 1.9265324
• Molar Refractivity: 53.5109 cm^3
• Polarizability: 20.332397 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Explosive (E); Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 2-36/37/38-43
• Safety Statements: 15-26-35-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 217.20 by atom % calculation
• Linear Formula: CH3C6H4SO2N(CD3)NO

DETAILS

Sigma Aldrich - 329908

Application
Reagent for preparing diazomethane of higher isotopic purity than is available using the Deutero-Diazald prep set.
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.
Legal Information
Diazald is a registered trademark of Sigma-Aldrich Co. LLC