4-bromo-2,6-dichlorobenzoic acid

• ChemBase ID: 180438
• Molecular Formular: C7H3BrCl2O2
• Molecular Mass: 269.90752
• Monoisotopic Mass: 267.8693467
• SMILES: C(=O)(c1c(cc(cc1Cl)Br)Cl)O
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)Br
• InChI: InChI=1S/C7H3BrCl2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: SSWALODYSQLVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dichlorobenzoic acid
• IUPAC Traditional name: 4-bromo-2,6-dichlorobenzoic acid
• Synonyms: 4-Bromo-2,6-dichlorobenzoic acid; 4-Bromo-2,6-dichloro-benzoic acid

Database IDs

• CAS Number: 232275-51-3
• PubChem SID: 164236348
• PubChem CID: 22571822

CALCULATED PROPERTIES

• Acid pKa: 2.0316386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4107124
• LogD (pH = 7.4): 0.08444955
• Log P: 3.6076708
• Molar Refractivity: 50.5466 cm^3
• Polarizability: 19.63556 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%