2-chloro-5-(trifluoromethoxy)aniline

• ChemBase ID: 293093
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: Nc1cc(OC(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1N)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3H,12H2
• InChIKey: BRHNMISYMABKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-chloro-5-(trifluoromethoxy)aniline
• Synonyms: 2-Chloro-5-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 331-26-0
• MDL Number: MFCD16658882
• PubChem SID: 180678624
• PubChem CID: 13520288

CALCULATED PROPERTIES

• Acid pKa: 19.977846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1794045
• LogD (pH = 7.4): 3.1794753
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.464828 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%