4-methanesulfonylaniline hydrochloride

• ChemBase ID: 10160
• Molecular Formular: C7H10ClNO2S
• Molecular Mass: 207.6778
• Monoisotopic Mass: 207.01207725
• SMILES: c1c(ccc(c1)S(=O)(=O)C)N.Cl
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-11(9,10)7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
• InChIKey: NMEAGYKSZYLEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylaniline hydrochloride
• IUPAC Traditional name: 4-methylsulfonylaniline hydrochloride
• Synonyms: 4-(Methylsulphonyl)aniline hydrochloride; 4-Methylsulfonylaniline hydrochloride; 4-Aminophenyl methyl sulfone hydrochloride; 4-(Methanesulfonyl)aniline hydrochloride; 4-(Methylsulfonyl)aniline hydrochloride; 4-甲烷磺酰苯胺 盐酸盐

Database IDs

• CAS Number: 177662-76-9
• MDL Number: MFCD00216490
• PubChem SID: 160973467
• PubChem CID: 2735180

CALCULATED PROPERTIES

• Acid pKa: 19.761042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015468165
• LogD (pH = 7.4): -0.015372812
• Log P: -0.0153715955
• Molar Refractivity: 44.762 cm^3
• Polarizability: 17.459888 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >183°C(dec); >183(dec.)°C; 237-239°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%