2-amino-4-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 94938
• Molecular Formular: C7H6F3NS
• Molecular Mass: 193.1894496
• Monoisotopic Mass: 193.01730486
• SMILES: FC(c1cc(c(cc1)S)N)(F)F
• Canonical SMILES: Sc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H6F3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
• InChIKey: MVTRQRSNYWDWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)benzenethiol
• Synonyms: 3-Amino-4-mercaptobenzotrifluoride; 2-Amino-4-(trifluoromethyl)thiophenol

Database IDs

• CAS Number: 19406-49-6
• MDL Number: MFCD00190686
• PubChem SID: 162081592
• PubChem CID: 88042

CALCULATED PROPERTIES

• Acid pKa: 5.296584
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7850434
• LogD (pH = 7.4): 0.7803271
• Log P: 2.0763469
• Molar Refractivity: 44.7419 cm^3
• Polarizability: 15.681809 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• Storage Warning: Harmful