3-[5-bromo-2-(difluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 117980
• Molecular Formular: C10H9BrF2O3
• Molecular Mass: 295.0774664
• Monoisotopic Mass: 293.97031259
• SMILES: c1(c(cc(cc1)Br)CCC(=O)O)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1CCC(=O)O)Br)F
• InChI: InChI=1S/C10H9BrF2O3/c11-7-2-3-8(16-10(12)13)6(5-7)1-4-9(14)15/h2-3,5,10H,1,4H2,(H,14,15)
• InChIKey: SYKRXKQBXJPZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-[5-Bromo-2-(difluoromethoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD11655595
• PubChem SID: 162098099
• PubChem CID: 33679780

CALCULATED PROPERTIES

• Acid pKa: 3.3870358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4934366
• LogD (pH = 7.4): 0.18724628
• Log P: 3.5934024
• Molar Refractivity: 56.0615 cm^3
• Polarizability: 21.602314 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.16192

Product Information

• Purity: 95+%