4-chloro-2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 274093
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: C(COc1cc(ccc1N)Cl)(F)(F)F
• Canonical SMILES: FC(COc1cc(Cl)ccc1N)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c9-5-1-2-6(13)7(3-5)14-4-8(10,11)12/h1-3H,4,13H2
• InChIKey: KLRUDTNBNBHCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 4-chloro-2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 4-chloro-2-(2,2,2-trifluoroethoxy)aniline

Database IDs

• MDL Number: MFCD11892539
• PubChem SID: 164330003
• PubChem CID: 54001150

CALCULATED PROPERTIES

• Acid pKa: 19.857256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.543687
• LogD (pH = 7.4): 2.545763
• Log P: 2.5457895
• Molar Refractivity: 47.4765 cm^3
• Polarizability: 17.23111 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%