2-[(2-chloro-1,1,2-trifluoroethyl)sulfanyl]aniline

• ChemBase ID: 145493
• Molecular Formular: C8H7ClF3NS
• Molecular Mass: 241.6610896
• Monoisotopic Mass: 240.99398257
• SMILES: c1ccc(c(c1)N)SC(C(F)Cl)(F)F
• Canonical SMILES: FC(C(Sc1ccccc1N)(F)F)Cl
• InChI: InChI=1S/C8H7ClF3NS/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13/h1-4,7H,13H2
• InChIKey: FCZIJASKFXRHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-1,1,2-trifluoroethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(2-chloro-1,1,2-trifluoroethyl)sulfanyl]aniline
• Synonyms: 2-(2-Chloro-1,1,2-trifluoroethylthio)aniline; 2-(2-氯-1,1,2-三氟乙硫基)苯胺

Database IDs

• CAS Number: 81029-02-9
• MDL Number: MFCD00007707
• PubChem SID: 162239698
• PubChem CID: 580268

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.135151
• LogD (pH = 7.4): 3.135641
• Log P: 3.1356473
• Molar Refractivity: 53.7617 cm^3
• Polarizability: 19.453922 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C8H7ClF3NS