methyl 5-bromo-2,4-dimethoxybenzoate

• ChemBase ID: 289600
• Molecular Formular: C10H11BrO4
• Molecular Mass: 275.09594
• Monoisotopic Mass: 273.98407083
• SMILES: O=C(OC)c1cc(Br)c(OC)cc1OC
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1OC)OC
• InChI: InChI=1S/C10H11BrO4/c1-13-8-5-9(14-2)7(11)4-6(8)10(12)15-3/h4-5H,1-3H3
• InChIKey: VJROGSBBDLIEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2,4-dimethoxybenzoate
• IUPAC Traditional name: methyl 5-bromo-2,4-dimethoxybenzoate
• Synonyms: Methyl 5-bromo-2,4-dimethoxybenzoate

Database IDs

• CAS Number: 39503-51-0
• MDL Number: MFCD05154996
• PubChem SID: 180675131
• PubChem CID: 3859236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4301329
• LogD (pH = 7.4): 2.4301329
• Log P: 2.4301329
• Molar Refractivity: 58.6325 cm^3
• Polarizability: 22.75936 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%