3-methanesulfonylaniline hydrochloride

• ChemBase ID: 10246
• Molecular Formular: C7H10ClNO2S
• Molecular Mass: 207.6778
• Monoisotopic Mass: 207.01207725
• SMILES: c1(cccc(c1)S(=O)(=O)C)N.Cl
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-11(9,10)7-4-2-3-6(8)5-7;/h2-5H,8H2,1H3;1H
• InChIKey: ZMPXGSYLKFAGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylaniline hydrochloride
• IUPAC Traditional name: 3-methanesulfonylaniline hydrochloride
• Synonyms: 3-Aminophenyl methyl sulphone hydrochloride; 3-(Methylsulphonyl)aniline hydrochloride; 3-(methylsulfonyl)aniline hydrochloride; 3-Methylsulfonylaniline hydrochloride

Database IDs

• CAS Number: 80213-28-1
• MDL Number: MFCD00216487
• PubChem SID: 160973553
• PubChem CID: 2735179

CALCULATED PROPERTIES

• Acid pKa: 19.69419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015694551
• LogD (pH = 7.4): -0.015375663
• Log P: -0.0153715955
• Molar Refractivity: 44.762 cm^3
• Polarizability: 17.460678 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 228-230°C(dec); 228-230(dec.)°C
• Hydrophobicity(logP): -0.026

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%