5-bromo-2-[(3-chlorophenyl)methoxy]benzoic acid

• ChemBase ID: 37233
• Molecular Formular: C14H10BrClO3
• Molecular Mass: 341.5844
• Monoisotopic Mass: 339.95018386
• SMILES: c1(cc(c(cc1)OCc1cc(ccc1)Cl)C(=O)O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)OCc1cccc(c1)Cl
• InChI: InChI=1S/C14H10BrClO3/c15-10-4-5-13(12(7-10)14(17)18)19-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H,17,18)
• InChIKey: NOPORWFTNKIIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(3-chlorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(3-chlorophenyl)methoxy]benzoic acid
• Synonyms: 5-Bromo-2-[(3-chlorobenzyl)oxy]benzoic acid

Database IDs

• CAS Number: 62176-35-6
• MDL Number: MFCD09704693
• PubChem SID: 161000540
• PubChem CID: 325119

CALCULATED PROPERTIES

• Acid pKa: 3.554127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6308467
• LogD (pH = 7.4): 1.2119247
• Log P: 4.570428
• Molar Refractivity: 76.8176 cm^3
• Polarizability: 29.51001 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