4-bromo-2,5-dichlorobenzoic acid

• ChemBase ID: 287739
• Molecular Formular: C7H3BrCl2O2
• Molecular Mass: 269.90752
• Monoisotopic Mass: 267.8693467
• SMILES: O=C(O)c1cc(Cl)c(Br)cc1Cl
• Canonical SMILES: Clc1cc(C(=O)O)c(cc1Br)Cl
• InChI: InChI=1S/C7H3BrCl2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
• InChIKey: DVJHKDHDHAPDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dichlorobenzoic acid
• IUPAC Traditional name: 4-bromo-2,5-dichlorobenzoic acid
• Synonyms: 4-Bromo-2,5-dichlorobenzoic acid

Database IDs

• CAS Number: 885532-41-2
• PubChem SID: 180673270
• PubChem CID: 16228023

CALCULATED PROPERTIES

• Acid pKa: 2.8556771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0155473
• LogD (pH = 7.4): 0.11825369
• Log P: 3.6076708
• Molar Refractivity: 50.5466 cm^3
• Polarizability: 19.627886 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%