methyl 3-(benzyloxy)-2-bromo-4-methoxybenzoate

• ChemBase ID: 162761
• Molecular Formular: C16H15BrO4
• Molecular Mass: 351.1919
• Monoisotopic Mass: 350.01537096
• SMILES: c1c(c(c(c(c1)C(=O)OC)Br)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1Br)OCc1ccccc1)OC
• InChI: InChI=1S/C16H15BrO4/c1-19-13-9-8-12(16(18)20-2)14(17)15(13)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
• InChIKey: IMIHGELRNDVMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzyloxy)-2-bromo-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-(benzyloxy)-2-bromo-4-methoxybenzoate
• Synonyms: 2-Bromo-4-methoxy-3-(phenylmethoxy)-benzoic Acid Methyl Ester; 2-Bromo-3-benzyloxy-4-methoxybenzoic Acid Methyl Ester

Database IDs

• CAS Number: 135586-19-5
• PubChem SID: 162256896
• PubChem CID: 44232889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.154606
• LogD (pH = 7.4): 4.154606
• Log P: 4.154606
• Molar Refractivity: 83.2451 cm^3
• Polarizability: 32.181747 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B680280

Taspine intermediate.