methyl 5-bromo-2-(2-methoxy-2-oxoethoxy)benzoate

• ChemBase ID: 61763
• Molecular Formular: C11H11BrO5
• Molecular Mass: 303.10604
• Monoisotopic Mass: 301.97898545
• SMILES: c1(C(=O)OC)c(OCC(=O)OC)ccc(c1)Br
• Canonical SMILES: COC(=O)COc1ccc(cc1C(=O)OC)Br
• InChI: InChI=1S/C11H11BrO5/c1-15-10(13)6-17-9-4-3-7(12)5-8(9)11(14)16-2/h3-5H,6H2,1-2H3
• InChIKey: MHPHCMBOWORGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(2-methoxy-2-oxoethoxy)benzoate
• IUPAC Traditional name: methyl 5-bromo-2-(2-methoxy-2-oxoethoxy)benzoate
• Synonyms: Methyl 5-bromo-2-(2-methoxy-2-oxoethoxy)benzoate

Database IDs

• MDL Number: MFCD20444444
• PubChem SID: 162027504
• PubChem CID: 56773896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2116816
• LogD (pH = 7.4): 2.2116816
• Log P: 2.2116816
• Molar Refractivity: 63.023 cm^3
• Polarizability: 24.753632 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%