2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline

• ChemBase ID: 94901
• Molecular Formular: C8H6Cl2F3NO
• Molecular Mass: 260.0405496
• Monoisotopic Mass: 258.97785384
• SMILES: Nc1c(ccc(c1)OC(C(Cl)F)(F)F)Cl
• Canonical SMILES: FC(C(Oc1ccc(c(c1)N)Cl)(F)F)Cl
• InChI: InChI=1S/C8H6Cl2F3NO/c9-5-2-1-4(3-6(5)14)15-8(12,13)7(10)11/h1-3,7H,14H2
• InChIKey: IPNPCUVVUHAXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline
• Synonyms: 2-Chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline 98%

Database IDs

• MDL Number: MFCD04972704
• PubChem SID: 162081555
• PubChem CID: 44717352

CALCULATED PROPERTIES

• Acid pKa: 19.999306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.338509
• LogD (pH = 7.4): 3.3385937
• Log P: 3.338595
• Molar Refractivity: 52.0704 cm^3
• Polarizability: 19.206244 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant