1-(4-aminophenyl)-N-methylmethanesulfonamide hydrochloride

• ChemBase ID: 295109
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: CNS(=O)(=O)Cc1ccc(cc1)N.Cl
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)N.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: 1-(4-aminophenyl)-N-methylmethanesulfonamide hydrochloride
• IUPAC Traditional name: 1-(4-aminophenyl)-N-methylmethanesulfonamide hydrochloride
• Synonyms: N-Methyl-4-aminobenzylsulfonamide hydrochloride

Database IDs

• PubChem SID: 180680640
• PubChem CID: 14234262

CALCULATED PROPERTIES

• Acid pKa: 11.459515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28228763
• LogD (pH = 7.4): -0.26410788
• Log P: -0.26383707
• Molar Refractivity: 52.4004 cm^3
• Polarizability: 20.478249 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 150°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%