2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)aniline

• ChemBase ID: 93879
• Molecular Formular: C9H10F3NS
• Molecular Mass: 221.2426096
• Monoisotopic Mass: 221.04860499
• SMILES: FC(c1c(c(ccc1)CSC)N)(F)F
• Canonical SMILES: CSCc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: AWUFEMPPABUXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)aniline
• Synonyms: 2-(Methylthiomethyl)-6-(trifluoromethyl)aniline; 2-Amino-3-(methylthiomethyl)benzotrifluoride 97%

Database IDs

• CAS Number: 88301-96-6
• MDL Number: MFCD00052842
• PubChem SID: 162080534
• PubChem CID: 2735934

CALCULATED PROPERTIES

• Acid pKa: 19.54387
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.89314
• LogD (pH = 7.4): 2.8931966
• Log P: 2.8931973
• Molar Refractivity: 54.2276 cm^3
• Polarizability: 19.302692 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-73°C/6mm

Safety Information

• Storage Warning: Irritant