5-bromo-2-(difluoromethoxy)benzoic acid

• ChemBase ID: 278244
• Molecular Formular: C8H5BrF2O3
• Molecular Mass: 267.0243064
• Monoisotopic Mass: 265.93901246
• SMILES: c1(c(OC(F)F)ccc(c1)Br)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1C(=O)O)Br)F
• InChI: InChI=1S/C8H5BrF2O3/c9-4-1-2-6(14-8(10)11)5(3-4)7(12)13/h1-3,8H,(H,12,13)
• InChIKey: OWVVZPMQHORKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(difluoromethoxy)benzoic acid
• Synonyms: 5-bromo-2-(difluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD03420217
• PubChem SID: 164334154
• PubChem CID: 5063250

CALCULATED PROPERTIES

• Acid pKa: 3.43606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1156151
• LogD (pH = 7.4): -0.22484656
• Log P: 3.1686683
• Molar Refractivity: 47.4091 cm^3
• Polarizability: 18.053146 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.942

Product Information

• Purity: 95%