4-(5-bromo-2-methoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 231181
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: c1(C(=O)CCC(=O)O)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(=O)CCC(=O)O)Br
• InChI: InChI=1S/C11H11BrO4/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
• InChIKey: JBMLZSXCPZIHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(5-Bromo-2-methoxy-phenyl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD03988537
• PubChem SID: 164287091
• PubChem CID: 2434818

CALCULATED PROPERTIES

• Acid pKa: 3.0732646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42852542
• LogD (pH = 7.4): -1.4983838
• Log P: 1.9668374
• Molar Refractivity: 61.4401 cm^3
• Polarizability: 23.756369 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.379

Product Information

• Purity: 95%