5-bromo-2-[(4-bromophenyl)methoxy]benzoic acid

• ChemBase ID: 37239
• Molecular Formular: C14H10Br2O3
• Molecular Mass: 386.0354
• Monoisotopic Mass: 383.89966818
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1)Br)C(=O)O)Br
• Canonical SMILES: Brc1ccc(cc1)COc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C14H10Br2O3/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(16)7-12(13)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: YGIGHQLIBHLGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-bromophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(4-bromophenyl)methoxy]benzoic acid
• Synonyms: 5-Bromo-2-[(4-bromobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09720756
• PubChem SID: 161000546
• PubChem CID: 8706936

CALCULATED PROPERTIES

• Acid pKa: 3.5541284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7955558
• LogD (pH = 7.4): 1.376633
• Log P: 4.735136
• Molar Refractivity: 79.6356 cm^3
• Polarizability: 30.547506 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