2-[(3-bromophenyl)methoxy]benzoic acid

• ChemBase ID: 37222
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1cc(c(cc1)OCc1cc(ccc1)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)COc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: XXEHDADBNHDAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 2-[(3-bromophenyl)methoxy]benzoic acid
• Synonyms: 2-((3-Bromobenzyl)oxy)benzoic acid; 2-[(3-Bromobenzyl)oxy]benzoic acid

Database IDs

• CAS Number: 743453-43-2
• MDL Number: MFCD05263818
• PubChem SID: 161000529
• PubChem CID: 3302765

CALCULATED PROPERTIES

• Acid pKa: 3.7105575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1777759
• LogD (pH = 7.4): 0.6651939
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.557072 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 4.225

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%