methyl 3-bromo-4-ethoxy-5-methoxybenzoate

• ChemBase ID: 231915
• Molecular Formular: C11H13BrO4
• Molecular Mass: 289.12252
• Monoisotopic Mass: 287.9997209
• SMILES: c1(c(cc(C(=O)OC)cc1OC)Br)OCC
• Canonical SMILES: CCOc1c(Br)cc(cc1OC)C(=O)OC
• InChI: InChI=1S/C11H13BrO4/c1-4-16-10-8(12)5-7(11(13)15-3)6-9(10)14-2/h5-6H,4H2,1-3H3
• InChIKey: YYMGDXPTXPFGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-ethoxy-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-bromo-4-ethoxy-5-methoxybenzoate
• Synonyms: 3-Bromo-4-ethoxy-5-methoxy-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD03985189
• PubChem SID: 164287825
• PubChem CID: 2440029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7869408
• LogD (pH = 7.4): 2.7869408
• Log P: 2.7869408
• Molar Refractivity: 63.3811 cm^3
• Polarizability: 24.564056 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%