3-chloro-2-(trifluoromethyl)aniline

• ChemBase ID: 94159
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: Nc1c(c(ccc1)Cl)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1C(F)(F)F)Cl
• InChI: InChI=1S/C7H5ClF3N/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3H,12H2
• InChIKey: JYMNOYHOSWKVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-chloro-2-(trifluoromethyl)aniline
• Synonyms: 3-Chloro-2-(trifluoromethyl)aniline; 2-Amino-6-chlorobenzotrifluoride; 3-Chloro-2-(trifluoromethyl)aniline

Database IDs

• CAS Number: 432-21-3
• MDL Number: MFCD00082799
• PubChem SID: 162080814
• PubChem CID: 13750442

CALCULATED PROPERTIES

• Acid pKa: 19.88719
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261683
• LogD (pH = 7.4): 2.6262124
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.675196 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%