5-chloro-2-(difluoromethoxy)aniline

• ChemBase ID: 97179
• Molecular Formular: C7H6ClF2NO
• Molecular Mass: 193.5784464
• Monoisotopic Mass: 193.01059794
• SMILES: O(c1c(cc(cc1)Cl)N)C(F)F
• Canonical SMILES: FC(Oc1ccc(cc1N)Cl)F
• InChI: InChI=1S/C7H6ClF2NO/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
• InChIKey: PXJADXBJPQYBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(difluoromethoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(difluoromethoxy)aniline
• Synonyms: 5-Chloro-2-(difluoromethoxy)aniline 97%

Database IDs

• MDL Number: MFCD03412194
• PubChem SID: 162083791
• PubChem CID: 24697905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5164814
• LogD (pH = 7.4): 2.5174394
• Log P: 2.5174515
• Molar Refractivity: 42.0353 cm^3
• Polarizability: 15.523793 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant