4-bromo-3,5-dichlorobenzoic acid

• ChemBase ID: 291998
• Molecular Formular: C7H3BrCl2O2
• Molecular Mass: 269.90752
• Monoisotopic Mass: 267.8693467
• SMILES: O=C(O)c1cc(Cl)c(Br)c(Cl)c1
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)Br
• InChI: InChI=1S/C7H3BrCl2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
• InChIKey: KVYHYUJRKYXVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dichlorobenzoic acid
• IUPAC Traditional name: 4-bromo-3,5-dichlorobenzoic acid
• Synonyms: 4-Bromo-3,5-dichlorobenzoic acid

Database IDs

• CAS Number: 117738-75-7
• MDL Number: MFCD14704247
• PubChem SID: 180677529
• PubChem CID: 302949

CALCULATED PROPERTIES

• Acid pKa: 3.6918201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8009615
• LogD (pH = 7.4): 0.2989203
• Log P: 3.6076708
• Molar Refractivity: 50.5466 cm^3
• Polarizability: 19.629883 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%