methyl 1-(4-bromophenyl)-3-oxocyclobutane-1-carboxylate

• ChemBase ID: 65826
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1c(ccc(c1)C1(C(=O)OC)CC(=O)C1)Br
• Canonical SMILES: COC(=O)C1(CC(=O)C1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrO3/c1-16-11(15)12(6-10(14)7-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
• InChIKey: LURHGJIPPTYEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-bromophenyl)-3-oxocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-(4-bromophenyl)-3-oxocyclobutane-1-carboxylate
• Synonyms: Methyl 1-(4-bromophenyl)-3-oxocyclobutanecarboxylate

Database IDs

• MDL Number: MFCD22199278
• PubChem SID: 162031565
• PubChem CID: 71299192

CALCULATED PROPERTIES

• Acid pKa: 16.2043
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4262664
• LogD (pH = 7.4): 2.4262664
• Log P: 2.4262664
• Molar Refractivity: 62.2732 cm^3
• Polarizability: 24.357817 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%