N-methylsulfamic acid

• ChemBase ID: 146142
• Molecular Formular: CH5NO3S
• Molecular Mass: 111.1203
• Monoisotopic Mass: 110.99901403
• SMILES: CNS(=O)(=O)O
• Canonical SMILES: CNS(=O)(=O)O
• InChI: InChI=1S/CH5NO3S/c1-2-6(3,4)5/h2H,1H3,(H,3,4,5)
• InChIKey: MYMDOKBFMTVEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylsulfamic acid
• IUPAC Traditional name: N-methylsulfamic acid
• Synonyms: Methylsulfamic acid; Methylsulfamic acid; 甲基磺胺酸

Database IDs

• CAS Number: 4112-03-2
• EC Number: 223-895-1
• MDL Number: MFCD00010870
• PubChem SID: 162240341; 24857044
• PubChem CID: 244258

CALCULATED PROPERTIES

• Acid pKa: -1.4831357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.56914
• LogD (pH = 7.4): -3.5691507
• Log P: -1.1927519
• Molar Refractivity: 20.2029 cm^3
• Polarizability: 8.753294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3NHSO3H

DETAILS

Sigma Aldrich - 282391

Packaging
5 g in glass bottle