4-(methylsulfanyl)-3-(trifluoromethyl)aniline

• ChemBase ID: 19111
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: Nc1cc(c(cc1)SC)C(F)(F)F
• Canonical SMILES: CSc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C8H8F3NS/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: MBBRGNWOSWJCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(methylsulfanyl)-3-(trifluoromethyl)aniline
• Synonyms: 5-Amino-2-(methylthio)benzotrifluoride; 4-Methylthio-3-(trifluoromethyl)aniline; 4-Methylthio-3-(trifluoromethyl)aniline; 4-(Methylthio)-3-(trifluoroMethyl)aniline; 5-氨基-2-甲硫基三氟甲苯

Database IDs

• CAS Number: 63094-56-4
• MDL Number: MFCD04972923
• PubChem SID: 160982418
• PubChem CID: 21904685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6456542
• LogD (pH = 7.4): 2.6503255
• Log P: 2.6503854
• Molar Refractivity: 49.491 cm^3
• Polarizability: 17.482374 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 58-60°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: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%