6-bromo-2,3-dichlorobenzoic acid

• ChemBase ID: 810604
• Molecular Formular: C7H3BrCl2O2
• Molecular Mass: 269.90752
• Monoisotopic Mass: 267.8693467
• SMILES: c1(C(=O)O)c(c(ccc1Br)Cl)Cl
• Canonical SMILES: OC(=O)c1c(Br)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H3BrCl2O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: DULGWZUQJZGXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dichlorobenzoic acid
• IUPAC Traditional name: 6-bromo-2,3-dichlorobenzoic acid
• Synonyms: 2,3-DICHLORO-6-BROMOBENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.0875666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44151273
• LogD (pH = 7.4): 0.08530107
• Log P: 3.6076708
• Molar Refractivity: 50.5466 cm^3
• Polarizability: 19.64361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%