4-methanesulfonyl-N-methylaniline hydrochloride

• ChemBase ID: 69162
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: N(c1ccc(cc1)S(=O)(=O)C)C.Cl
• Canonical SMILES: CNc1ccc(cc1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-9-7-3-5-8(6-4-7)12(2,10)11;/h3-6,9H,1-2H3;1H
• InChIKey: JLMAKOFZASQMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-methylaniline hydrochloride
• IUPAC Traditional name: 4-methanesulfonyl-N-methylaniline hydrochloride
• Synonyms: N-Methyl-4-(methylsulfonyl)aniline hydrochloride

Database IDs

• CAS Number: 1263378-01-3
• MDL Number: MFCD18157693
• PubChem SID: 162034891
• PubChem CID: 56965737

CALCULATED PROPERTIES

• Acid pKa: 19.759912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28567243
• LogD (pH = 7.4): 0.28632417
• Log P: 0.2863325
• Molar Refractivity: 50.2554 cm^3
• Polarizability: 19.294449 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%