2-methyl-4-(trifluoromethyl)aniline

• ChemBase ID: 100599
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: Nc1c(cc(cc1)C(F)(F)F)C
• Canonical SMILES: Nc1ccc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-4-6(8(9,10)11)2-3-7(5)12/h2-4H,12H2,1H3
• InChIKey: PAXQXJDYVORMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)aniline
• Synonyms: 2-Methyl-4-(trifluoromethyl)aniline; 2-Amino-5-(trifluoromethyl)toluene; 4-Amino-3-methylbenzotrifluoride; 2-Methyl-4-(trifluoromethyl)aniline

Database IDs

• CAS Number: 67169-22-6
• MDL Number: MFCD03701068
• PubChem SID: 162086628
• PubChem CID: 13750437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5312653
• LogD (pH = 7.4): 2.535535
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.383403 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-25°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%; 98%