ethyl 3-bromo-2-methoxybenzoate

• ChemBase ID: 292748
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: CCOC(=O)c1c(OC)c(Br)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1OC)Br
• InChI: InChI=1S/C10H11BrO3/c1-3-14-10(12)7-5-4-6-8(11)9(7)13-2/h4-6H,3H2,1-2H3
• InChIKey: PHJKWQJEAOPVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-2-methoxybenzoate
• IUPAC Traditional name: ethyl 3-bromo-2-methoxybenzoate
• Synonyms: Ethyl 3-bromo-2-methoxybenzoate

Database IDs

• CAS Number: 1106304-74-8
• PubChem SID: 180678279
• PubChem CID: 46311274

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: 22.001652 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%