4-[(3-bromophenyl)methoxy]benzoic acid

• ChemBase ID: 37224
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1cc(ccc1OCc1cccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: GVPOODVGKYUSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-bromophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(3-bromophenyl)methoxy]benzoic acid
• Synonyms: 4-[(3-Bromobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD11529223
• PubChem SID: 161000531
• PubChem CID: 25220479

CALCULATED PROPERTIES

• Acid pKa: 4.3563304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7943687
• LogD (pH = 7.4): 1.0451066
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.554476 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