2-chloro-6-(trifluoromethyl)aniline

• ChemBase ID: 251044
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1(C(F)(F)F)c(c(Cl)ccc1)N
• Canonical SMILES: Clc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: OTRRSPQJZRCMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)aniline
• Synonyms: 2-chloro-6-(trifluoromethyl)aniline

Database IDs

• CAS Number: 433-94-3
• MDL Number: MFCD00272565
• PubChem SID: 164306954
• PubChem CID: 2756384

CALCULATED PROPERTIES

• Acid pKa: 17.447208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6262028
• LogD (pH = 7.4): 2.6262128
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.665774 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.099

Product Information

• Purity: 95%; 97%