methyl 3-bromo-5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

• ChemBase ID: 796243
• Molecular Formular: C13H13BrO3
• Molecular Mass: 297.14452
• Monoisotopic Mass: 296.00480628
• SMILES: c1cc(cc2C(=O)C(CCCc12)C(=O)OC)Br
• Canonical SMILES: COC(=O)C1CCCc2c(C1=O)cc(Br)cc2
• InChI: InChI=1S/C13H13BrO3/c1-17-13(16)10-4-2-3-8-5-6-9(14)7-11(8)12(10)15/h5-7,10H,2-4H2,1H3
• InChIKey: IKQOCOMANXVDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
• IUPAC Traditional name: methyl 3-bromo-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
• Synonyms: methyl 3-bromo-5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

Database IDs

• CAS Number: 229007-62-9

CALCULATED PROPERTIES

• Acid pKa: 9.922541
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3750026
• LogD (pH = 7.4): 3.3737347
• Log P: 3.3750188
• Molar Refractivity: 67.6113 cm^3
• Polarizability: 26.08391 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%