2-fluoro-4-methanesulfonylaniline

• ChemBase ID: 15520
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: Nc1c(cc(cc1)S(=O)(=O)C)F
• Canonical SMILES: Nc1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: UGUIBNHHDIEZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methanesulfonylaniline
• IUPAC Traditional name: 2-fluoro-4-methanesulfonylaniline
• Synonyms: 2-Fluoro-4-(methylsulfonyl)aniline; 4-Amino-3-fluorophenyl methyl sulphone; 2-Fluoro-4-(methylsulphonyl)aniline 99%; 2-fluoro-4-(methylsulfonyl)phenylamine

Database IDs

• CAS Number: 832755-13-2
• MDL Number: MFCD06800756
• PubChem SID: 160978827
• PubChem CID: 2783385

CALCULATED PROPERTIES

• Acid pKa: 16.398613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12732828
• LogD (pH = 7.4): 0.12733032
• Log P: 0.12733035
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 17.215977 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%