2-methanesulfonyl-5-(trifluoromethyl)aniline

• ChemBase ID: 12293
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: Nc1c(ccc(c1)C(F)(F)F)S(=O)(=O)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: LNEFTABJIPDJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methanesulfonyl-5-(trifluoromethyl)aniline
• Synonyms: 2-(Methylsulfonyl)-5-(trifluoromethyl)aniline; 2-(Methylsulphonyl)-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 402-19-7
• MDL Number: MFCD04037961
• PubChem SID: 160975600
• PubChem CID: 2782732

CALCULATED PROPERTIES

• Acid pKa: 16.94106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86247516
• LogD (pH = 7.4): 0.8624769
• Log P: 0.8624769
• Molar Refractivity: 50.7357 cm^3
• Polarizability: 18.796387 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false