methyl 3-bromo-4-ethoxybenzoate

• ChemBase ID: 796190
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(C(=O)OC)cc(c(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1Br)C(=O)OC
• InChI: InChI=1S/C10H11BrO3/c1-3-14-9-5-4-7(6-8(9)11)10(12)13-2/h4-6H,3H2,1-2H3
• InChIKey: NCJZJVWOEXLSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-ethoxybenzoate
• IUPAC Traditional name: methyl 3-bromo-4-ethoxybenzoate
• Synonyms: Methyl 3-broMo-4-ethoxybenzoate

Database IDs

• CAS Number: 24507-28-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.944612
• LogD (pH = 7.4): 2.944612
• Log P: 2.944612
• Molar Refractivity: 56.9179 cm^3
• Polarizability: 21.999 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%