2-methanesulfonylaniline

• ChemBase ID: 77923
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: Nc1c(cccc1)S(=O)(=O)C
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H9NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
• InChIKey: AUSRSVRJOXYXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylaniline
• IUPAC Traditional name: 2-methanesulfonylaniline
• Synonyms: 2-Aminophenyl methyl sulphone; 2-(Methylsulphonyl)aniline 99%; 2-(methylsulfonyl)aniline

Database IDs

• CAS Number: 2987-49-7; 205985-95-1
• MDL Number: MFCD08444390
• PubChem SID: 162042764
• PubChem CID: 244659

CALCULATED PROPERTIES

• Acid pKa: 17.799387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015387298
• LogD (pH = 7.4): -0.015371793
• Log P: -0.0153715955
• Molar Refractivity: 44.762 cm^3
• Polarizability: 17.462217 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 84-85°C
• Hydrophobicity(logP): 0.774

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%