5-bromo-2-[(2,6-dichlorophenyl)methoxy]benzoic acid

• ChemBase ID: 37279
• Molecular Formular: C14H9BrCl2O3
• Molecular Mass: 376.02946
• Monoisotopic Mass: 373.91121151
• SMILES: c1(cc(c(cc1)OCc1c(cccc1Cl)Cl)C(=O)O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H9BrCl2O3/c15-8-4-5-13(9(6-8)14(18)19)20-7-10-11(16)2-1-3-12(10)17/h1-6H,7H2,(H,18,19)
• InChIKey: LQNQVDMQHBZRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
• Synonyms: 5-Bromo-2-[(2,6-dichlorobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09717575
• PubChem SID: 161000586
• PubChem CID: 22683098

CALCULATED PROPERTIES

• Acid pKa: 3.5539558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2347264
• LogD (pH = 7.4): 1.8159137
• Log P: 5.1744723
• Molar Refractivity: 81.6224 cm^3
• Polarizability: 31.489378 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false