ethyl 2-(6-chloro-7-hydroxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59972
• Molecular Formular: C13H11ClO5
• Molecular Mass: 282.67644
• Monoisotopic Mass: 282.02950113
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C13H11ClO5/c1-2-18-12(16)3-7-4-13(17)19-11-6-10(15)9(14)5-8(7)11/h4-6,15H,2-3H2,1H3
• InChIKey: QKMSHXDDPDQVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-chloro-7-hydroxy-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)acetate
• Synonyms: Ethyl (6-chloro-7-hydroxy-2-oxo-2H-chromen-4-yl)-acetate

Database IDs

• MDL Number: MFCD13969049
• PubChem SID: 162064735
• PubChem CID: 37966870

CALCULATED PROPERTIES

• Acid pKa: 6.2043247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9326123
• LogD (pH = 7.4): 0.83608955
• Log P: 2.0102625
• Molar Refractivity: 68.4004 cm^3
• Polarizability: 26.433054 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false