5-chloro-2-(trifluoromethyl)aniline

• ChemBase ID: 68782
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: C(c1c(cc(cc1)Cl)N)(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)N)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H,12H2
• InChIKey: GXMFVMMXHKXSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)aniline
• Synonyms: 2-Amino-4-chlorobenzotrifluoride

Database IDs

• CAS Number: 445-14-7
• MDL Number: MFCD08282771
• PubChem SID: 162034512
• PubChem CID: 67963

CALCULATED PROPERTIES

• Acid pKa: 19.859924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261725
• LogD (pH = 7.4): 2.6262126
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.66195 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%