3-bromo-2,4-dichlorobenzoic acid

• ChemBase ID: 75752
• Molecular Formular: C7H3BrCl2O2
• Molecular Mass: 269.90752
• Monoisotopic Mass: 267.8693467
• SMILES: Clc1c(ccc(c1Br)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1Cl)Br)Cl
• InChI: InChI=1S/C7H3BrCl2O2/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2H,(H,11,12)
• InChIKey: OCILIDFQDDWNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4-dichlorobenzoic acid
• IUPAC Traditional name: 3-bromo-2,4-dichlorobenzoic acid
• Synonyms: 3-Bromo-2,4-dichlorobenzoic acid

Database IDs

• CAS Number: 951884-96-1
• MDL Number: MFCD09800918
• PubChem SID: 162040670
• PubChem CID: 26370087

CALCULATED PROPERTIES

• Acid pKa: 2.9737637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1212435
• LogD (pH = 7.4): 0.13004628
• Log P: 3.6076708
• Molar Refractivity: 50.5466 cm^3
• Polarizability: 19.648365 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant