4-(2-bromophenoxymethyl)benzoic acid

• ChemBase ID: 260164
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: C(=O)(c1ccc(COc2c(Br)cccc2)cc1)O
• Canonical SMILES: Brc1ccccc1OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: RSOSIENOPSGTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(2-bromophenoxymethyl)benzoic acid
• Synonyms: 4-(2-bromophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD02090851
• PubChem SID: 164316074
• PubChem CID: 585015

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5172968
• LogD (pH = 7.4): 0.84456307
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.561836 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 4.345

Product Information

• Purity: 95%