2,4-dibromo-3-(difluoromethoxy)benzoic acid

• ChemBase ID: 97423
• Molecular Formular: C8H4Br2F2O3
• Molecular Mass: 345.9203664
• Monoisotopic Mass: 343.84952443
• SMILES: OC(=O)c1c(c(c(cc1)Br)OC(F)F)Br
• Canonical SMILES: FC(Oc1c(Br)ccc(c1Br)C(=O)O)F
• InChI: InChI=1S/C8H4Br2F2O3/c9-4-2-1-3(7(13)14)5(10)6(4)15-8(11)12/h1-2,8H,(H,13,14)
• InChIKey: MYABBCIHLRGMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-3-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 2,4-dibromo-3-(difluoromethoxy)benzoic acid
• Synonyms: 2,4-Dibromo-3-(difluoromethoxy)benzoic acid

Database IDs

• CAS Number: 223595-28-6
• MDL Number: MFCD07368629
• PubChem SID: 162084030
• PubChem CID: 2782772

CALCULATED PROPERTIES

• Acid pKa: 2.9566271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4354824
• LogD (pH = 7.4): 0.45790175
• Log P: 3.9374208
• Molar Refractivity: 55.0319 cm^3
• Polarizability: 21.29822 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive