2-(3-bromophenoxy)benzoic acid

• ChemBase ID: 260378
• Molecular Formular: C13H9BrO3
• Molecular Mass: 293.11276
• Monoisotopic Mass: 291.97350615
• SMILES: c1(C(=O)O)c(Oc2cc(Br)ccc2)cccc1
• Canonical SMILES: Brc1cccc(c1)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C13H9BrO3/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8H,(H,15,16)
• InChIKey: QSUCZMCOVPCEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)benzoic acid
• IUPAC Traditional name: 2-(3-bromophenoxy)benzoic acid
• Synonyms: 2-(3-bromophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD11156621
• PubChem SID: 164316288
• PubChem CID: 28605133

CALCULATED PROPERTIES

• Acid pKa: 3.5985389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0031013
• LogD (pH = 7.4): 0.5563197
• Log P: 3.8998685
• Molar Refractivity: 67.1778 cm^3
• Polarizability: 25.794775 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 4.416

Product Information

• Purity: 95%