4-[(methylsulfamoyl)methyl]anilinium chloride

• ChemBase ID: 82131
• Molecular Formular: C8H12ClN2O2S
• Molecular Mass: 235.71108
• Monoisotopic Mass: 235.03080131
• SMILES: S(=O)(=O)(Cc1ccc(cc1)[NH2+])NC.[Cl-]
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)[NH2+].[Cl-]
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-10-13(11,12)6-7-2-4-8(9)5-3-7;/h2-5,10H,6,9H2,1H3;1H
• InChIKey: VKLYKCNYIYHJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylsulfamoyl)methyl]anilinium chloride
• IUPAC Traditional name: 4-[(methylsulfamoyl)methyl]anilinium chloride
• Synonyms: N-methyl-(4-ammoniophenyl)methanesulphonamide chloride; 4-Amino-N-methylbenzylsulfonamide hydrochloride; (4-Aminophenyl)-N-methylmethylensulfonamide hydrochloride; 4-Amino-N-methyl-alpha-toluenesulfonamide hydrochloride; 4-氨基-N-甲基-alpha-甲苯磺胺 盐酸盐

Database IDs

• CAS Number: 88918-84-7
• EC Number: 406-010-5
• MDL Number: MFCD01076586
• PubChem SID: 162069250
• PubChem CID: 2778130

CALCULATED PROPERTIES

• Acid pKa: 11.459515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28228763
• LogD (pH = 7.4): -0.26410788
• Log P: -0.26383707
• Molar Refractivity: 62.6312 cm^3
• Polarizability: 20.767551 Å^3
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 137°C dec.

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 41-43-51/53
• Safety Statements: 2-24-26-37/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H318-H317-H411
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 98+%