3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 86088
• Molecular Formular: C11H5Cl3O4
• Molecular Mass: 307.514
• Monoisotopic Mass: 305.92534168
• SMILES: O1c2c(ccc(c2)OC(=O)C(=C(Cl)Cl)Cl)C(=O)C1
• Canonical SMILES: ClC(=C(C(=O)Oc1ccc2c(c1)OCC2=O)Cl)Cl
• InChI: InChI=1S/C11H5Cl3O4/c12-9(10(13)14)11(16)18-5-1-2-6-7(15)4-17-8(6)3-5/h1-3H,4H2
• InChIKey: PMMNSUAEEQNIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: 3-oxo-2H-1-benzofuran-6-yl 2,3,3-trichloroprop-2-enoate
• Synonyms: 3-oxo-2,3-dihydrobenzo[b]furan-6-yl 2,3,3-trichloroacrylate

Database IDs

• MDL Number: MFCD00099902
• PubChem SID: 162073204
• PubChem CID: 2797542

CALCULATED PROPERTIES

• Acid pKa: 8.195644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8138459
• LogD (pH = 7.4): 2.7503235
• Log P: 2.8147192
• Molar Refractivity: 77.3359 cm^3
• Polarizability: 25.864813 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true