3-chloro-4-[(trifluoromethyl)sulfanyl]aniline

• ChemBase ID: 93166
• Molecular Formular: C7H5ClF3NS
• Molecular Mass: 227.6345096
• Monoisotopic Mass: 226.97833251
• SMILES: Nc1cc(c(cc1)SC(F)(F)F)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)SC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
• InChIKey: BLOPJEJSRKMVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(trifluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 3-chloro-4-[(trifluoromethyl)sulfanyl]aniline
• Synonyms: 3-Chloro-4-(trifluoromethylthio)aniline 98%; 3-Chloro-4-(trifluoromethylthio)aniline; 3-氯-4-(三氟甲硫基)苯胺

Database IDs

• CAS Number: 64628-74-6
• MDL Number: MFCD00190131
• Beilstein Number: 6314200
• PubChem SID: 162079851
• PubChem CID: 2736713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7163243
• LogD (pH = 7.4): 3.717081
• Log P: 3.7170908
• Molar Refractivity: 48.5487 cm^3
• Polarizability: 17.718632 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C; 41-44°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%