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

• ChemBase ID: 234191
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1(C(=O)O)c(OCc2c(Br)cccc2)cccc1
• Canonical SMILES: Brc1ccccc1COc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: IYPKPTAZUPMKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05264057
• PubChem SID: 164290101
• PubChem CID: 2160985

CALCULATED PROPERTIES

• Acid pKa: 3.7104917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1777124
• LogD (pH = 7.4): 0.6651671
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.557966 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.225

Product Information

• Purity: 95%