2-chloro-4-methanesulfonylaniline

• ChemBase ID: 10159
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: c1c(cc(c(c1)N)Cl)S(=O)(=O)C
• Canonical SMILES: Nc1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: VLMRGLCBIFWPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methanesulfonylaniline
• IUPAC Traditional name: 2-chloro-4-methanesulfonylaniline
• Synonyms: 2-Chloro-4-(methylsulphonyl)aniline; 2-Chloro-4-(Methylsulfonyl)aniline; 2-Chloro-4-methylsulfonylaniline

Database IDs

• CAS Number: 13244-35-4
• MDL Number: MFCD00152349
• PubChem SID: 160973466
• PubChem CID: 25801

CALCULATED PROPERTIES

• Acid pKa: 18.1062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5886686
• LogD (pH = 7.4): 0.588673
• Log P: 0.58867306
• Molar Refractivity: 49.5668 cm^3
• Polarizability: 19.388636 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%