2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid

• ChemBase ID: 98543
• Molecular Formular: C9H4BrF5O3
• Molecular Mass: 335.022276
• Monoisotopic Mass: 333.92639709
• SMILES: O(c1c(cc(cc1)C(F)(F)C(=O)O)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(ccc1OC(F)(F)F)C(C(=O)O)(F)F
• InChI: InChI=1S/C9H4BrF5O3/c10-5-3-4(8(11,12)7(16)17)1-2-6(5)18-9(13,14)15/h1-3H,(H,16,17)
• InChIKey: XMWNWBBKIPEOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
• IUPAC Traditional name: [3-bromo-4-(trifluoromethoxy)phenyl]difluoroacetic acid
• Synonyms: [3-Bromo-4-(trifluoromethoxy)phenyl](difluoro)acetic acid 95%

Database IDs

• PubChem SID: 162105135
• PubChem CID: 45933682

CALCULATED PROPERTIES

• Acid pKa: 1.644107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2171286
• LogD (pH = 7.4): 1.0519692
• Log P: 4.578867
• Molar Refractivity: 48.1775 cm^3
• Polarizability: 19.868784 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold