2-(4-bromophenoxy)-2,2-difluoroacetic acid

• ChemBase ID: 266271
• Molecular Formular: C8H5BrF2O3
• Molecular Mass: 267.0243064
• Monoisotopic Mass: 265.93901246
• SMILES: C(C(=O)O)(Oc1ccc(Br)cc1)(F)F
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H5BrF2O3/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: YGWFXCNFJPSDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-2,2-difluoroacetic acid
• IUPAC Traditional name: 4-bromophenoxydifluoroacetic acid
• Synonyms: 2-(4-bromophenoxy)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD12106194
• PubChem SID: 164322181
• PubChem CID: 43651817

CALCULATED PROPERTIES

• Acid pKa: 1.4991754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1882969
• LogD (pH = 7.4): -0.31279764
• Log P: 3.2148275
• Molar Refractivity: 46.9439 cm^3
• Polarizability: 18.077179 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.949

Product Information

• Purity: 95%