5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 37295
• Molecular Formular: C14H9BrClFO3
• Molecular Mass: 359.5748632
• Monoisotopic Mass: 357.94076205
• SMILES: c1(cc(c(cc1)OCc1c(cccc1F)Cl)C(=O)O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H9BrClFO3/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: IHLFIVUFVCBOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
• Synonyms: 5-Bromo-2-[(2-chloro-6-fluorobenzyl)oxy]-benzoic acid

Database IDs

• MDL Number: MFCD09708239
• PubChem SID: 161000602
• PubChem CID: 20988723

CALCULATED PROPERTIES

• Acid pKa: 3.5538692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7733004
• LogD (pH = 7.4): 1.3545427
• Log P: 4.71313
• Molar Refractivity: 77.034 cm^3
• Polarizability: 29.344618 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false