2,6-dichloro-4-methanesulfonylaniline

• ChemBase ID: 12251
• Molecular Formular: C7H7Cl2NO2S
• Molecular Mass: 240.10698
• Monoisotopic Mass: 238.95745483
• SMILES: Nc1c(cc(cc1Cl)S(=O)(=O)C)Cl
• Canonical SMILES: Nc1c(Cl)cc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
• InChIKey: JMVVMLXAGZVYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methanesulfonylaniline
• IUPAC Traditional name: 2,6-dichloro-4-methanesulfonylaniline
• Synonyms: 4-Amino-3,5-dichlorophenyl methyl sulphone; 2,6-Dichloro-4-(methylsulphonyl)aniline; 2,6-Dichloro-4-(methylsulfonyl)aniline

Database IDs

• CAS Number: 80866-96-2
• MDL Number: MFCD00007678
• PubChem SID: 160975558
• PubChem CID: 617418

CALCULATED PROPERTIES

• Acid pKa: 15.384452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1927178
• LogD (pH = 7.4): 1.1927178
• Log P: 1.1927178
• Molar Refractivity: 54.3716 cm^3
• Polarizability: 21.348583 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C; 155-158°C

Safety Information

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