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

• ChemBase ID: 96800
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: Nc1c(ccc(c1)Cl)OCC(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)N)OCC(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3H,4,13H2
• InChIKey: QVHQVFPXAKZMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09376441
• PubChem SID: 162104939
• PubChem CID: 16227977

CALCULATED PROPERTIES

• Acid pKa: 19.857277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5441012
• LogD (pH = 7.4): 2.5457683
• Log P: 2.5457895
• Molar Refractivity: 47.4765 cm^3
• Polarizability: 17.234335 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.397

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%