2-(methylsulfanyl)-5-(trifluoromethyl)aniline

• ChemBase ID: 10298
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: c1c(c(cc(c1)C(F)(F)F)N)SC
• Canonical SMILES: CSc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: OQFOLJGOVFYDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-(methylthio)benzotrifluoride; 2-Methylthio-5-(trifluoromethyl)aniline; 2-(Methylthio)-5-(trifluoromethyl)aniline; 3-Amino-4-(methylthio)benzotrifluoride 97%; 3-Amino-4-(methylthio)benzotrifluoride; 2-(甲基硫代)-5-(三氟甲基)苯胺

Database IDs

• CAS Number: 207974-07-0
• MDL Number: MFCD00052715
• Beilstein Number: 9122593
• PubChem SID: 160973605
• PubChem CID: 606105

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6499755
• LogD (pH = 7.4): 2.6503804
• Log P: 2.6503854
• Molar Refractivity: 49.491 cm^3
• Polarizability: 17.482574 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112°C/12mm; 111-112°C/12mm
• Refractive Index: 1.537; 1.5370

Safety Information

• Storage Warning: Harmful/Stench; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN2810
• 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%