N-(13C)methyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide

• ChemBase ID: 137125
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 215.23425484
• Monoisotopic Mass: 215.04456803
• SMILES: Cc1ccc(cc1)S(=O)(=O)N([13CH3])N=O
• Canonical SMILES: O=NN(S(=O)(=O)c1ccc(cc1)C)[13CH3]
• InChI: InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3/i2+1
• InChIKey: FFKZOUIEAHOBHW-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^1^3C)methyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide
• IUPAC Traditional name: N-(^1^3C)methyl-4-methyl-N'-oxobenzenesulfonohydrazide
• Synonyms: N-Methyl-13C-d3-N-nitroso-p-toluenesulfonamide; Diazald®-(N-methyl-13C,N-methyl-d3); N-Methyl-13C-N-nitroso-p-toluenesulfonamide; Diazald®-(N-methyl-13C); N-甲基-13C-d3-N-亚硝基对甲苯磺酰胺; Diazald®-N-甲基-13C-N-甲基-d3; N-甲基-13C-N-亚硝基对甲苯磺酰胺; Diazald®-N-甲基-13C

Database IDs

• CAS Number: 60858-95-9; 102832-11-1
• MDL Number: MFCD00002052; MFCD00002051
• PubChem SID: 162231390; 24856773; 24857828
• PubChem CID: 10900021

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: 20.332233 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62 °C(lit.); 62 °C(lit.)
• Mass Shift: M+1; M+4

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
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 215.23 by atom % calculation; mol wt 218.18 by atom % calculation
• Linear Formula: CH3C6H4SO2N(13CD3)NO; CH3C6H4SO2N(13CH3)NO

DETAILS

Sigma Aldrich - 277614

Features and Benefits
Convenient source of diazomethane-1,3C.
Packaging
1 g in glass bottle
250 mg 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.
Legal Information
Diazald is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 295981

Packaging
250 mg 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.
Legal Information
Diazald is a registered trademark of Sigma-Aldrich Co. LLC