2,3,6-trichloro-4-(trifluoromethyl)aniline

• ChemBase ID: 294102
• Molecular Formular: C7H3Cl3F3N
• Molecular Mass: 264.4596296
• Monoisotopic Mass: 262.9283168
• SMILES: Nc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
• Canonical SMILES: Clc1cc(c(c(c1N)Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl3F3N/c8-3-1-2(7(11,12)13)4(9)5(10)6(3)14/h1H,14H2
• InChIKey: OFOAHTJXJLENGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trichloro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,3,6-trichloro-4-(trifluoromethyl)aniline
• Synonyms: 2,3,6-Trichloro-4-(trifluoromethyl)aniline

Database IDs

• CAS Number: 86399-04-4
• MDL Number: MFCD04972973
• PubChem SID: 180679633
• PubChem CID: 13127654

CALCULATED PROPERTIES

• Acid pKa: 17.094763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8342986
• LogD (pH = 7.4): 3.8343024
• Log P: 3.8343024
• Molar Refractivity: 51.1465 cm^3
• Polarizability: 18.72976 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%