2-(2-bromo-4,5-diethoxyphenyl)acetic acid

• ChemBase ID: 249775
• Molecular Formular: C12H15BrO4
• Molecular Mass: 303.1491
• Monoisotopic Mass: 302.01537096
• SMILES: c1(c(cc(c(c1)OCC)OCC)Br)CC(=O)O
• Canonical SMILES: CCOc1cc(CC(=O)O)c(cc1OCC)Br
• InChI: InChI=1S/C12H15BrO4/c1-3-16-10-5-8(6-12(14)15)9(13)7-11(10)17-4-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: QPJDHWGJKWKCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-diethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-bromo-4,5-diethoxyphenyl)acetic acid
• Synonyms: (2-bromo-4,5-diethoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD02664761
• PubChem SID: 164305685
• PubChem CID: 5161158

CALCULATED PROPERTIES

• Acid pKa: 3.1693034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4719456
• LogD (pH = 7.4): -0.67266744
• Log P: 2.7780201
• Molar Refractivity: 67.412 cm^3
• Polarizability: 26.159147 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%