2-(5-bromo-2-methoxyphenyl)-2-oxoacetic acid

• ChemBase ID: 271457
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: c1(C(=O)C(=O)O)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C(=O)O)Br
• InChI: InChI=1S/C9H7BrO4/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: KXORPQBUTLEDJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)-2-oxoacetic acid
• IUPAC Traditional name: (5-bromo-2-methoxyphenyl)(oxo)acetic acid
• Synonyms: 2-(5-bromo-2-methoxyphenyl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD11179623
• PubChem SID: 164327367
• PubChem CID: 43140390

CALCULATED PROPERTIES

• Acid pKa: 1.6436219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2610239
• LogD (pH = 7.4): -1.4253445
• Log P: 2.101569
• Molar Refractivity: 52.3417 cm^3
• Polarizability: 20.155907 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%