methyl 3-bromo-2-methoxybenzoate

• ChemBase ID: 292747
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: COC(=O)c1c(OC)c(Br)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h3-5H,1-2H3
• InChIKey: YMRGVTKIFLNUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-methoxybenzoate
• IUPAC Traditional name: methyl 3-bromo-2-methoxybenzoate
• Synonyms: Methyl 3-bromo-2-methoxybenzoate

Database IDs

• CAS Number: 260806-90-4
• PubChem SID: 180678278
• PubChem CID: 46311082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.587804
• LogD (pH = 7.4): 2.587804
• Log P: 2.587804
• Molar Refractivity: 52.1693 cm^3
• Polarizability: 20.195353 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%