3-bromo-5-chloro-2-(difluoromethoxy)aniline

• ChemBase ID: 253335
• Molecular Formular: C7H5BrClF2NO
• Molecular Mass: 272.4745064
• Monoisotopic Mass: 270.92110991
• SMILES: c1(c(cc(cc1Br)Cl)N)OC(F)F
• Canonical SMILES: FC(Oc1c(N)cc(cc1Br)Cl)F
• InChI: InChI=1S/C7H5BrClF2NO/c8-4-1-3(9)2-5(12)6(4)13-7(10)11/h1-2,7H,12H2
• InChIKey: NEIWKSPQDPXFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-(difluoromethoxy)aniline
• IUPAC Traditional name: 3-bromo-5-chloro-2-(difluoromethoxy)aniline
• Synonyms: 3-bromo-5-chloro-2-(difluoromethoxy)aniline

Database IDs

• MDL Number: MFCD09040451
• PubChem SID: 164309245
• PubChem CID: 16227760

CALCULATED PROPERTIES

• Acid pKa: 19.89437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2859204
• LogD (pH = 7.4): 3.2862005
• Log P: 3.286204
• Molar Refractivity: 49.6581 cm^3
• Polarizability: 18.67767 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%