3,5-dichloro-4-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 244896
• Molecular Formular: C8H6Cl2F3NO
• Molecular Mass: 260.0405496
• Monoisotopic Mass: 258.97785384
• SMILES: c1(c(cc(cc1Cl)N)Cl)OCC(F)(F)F
• Canonical SMILES: FC(COc1c(Cl)cc(cc1Cl)N)(F)F
• InChI: InChI=1S/C8H6Cl2F3NO/c9-5-1-4(14)2-6(10)7(5)15-3-8(11,12)13/h1-2H,3,14H2
• InChIKey: CMFQYFKDPZLFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 3,5-dichloro-4-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 3,5-dichloro-4-(2,2,2-trifluoroethoxy)aniline

Database IDs

• MDL Number: MFCD12798628
• PubChem SID: 164300806
• PubChem CID: 13852146

CALCULATED PROPERTIES

• Acid pKa: 19.85606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.146759
• LogD (pH = 7.4): 3.1497953
• Log P: 3.1498342
• Molar Refractivity: 52.2813 cm^3
• Polarizability: 19.28256 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%