ethyl 6-iodo-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 79583
• Molecular Formular: C12H9IO4
• Molecular Mass: 344.10193
• Monoisotopic Mass: 343.95455677
• SMILES: o1c(cc(=O)c2cc(ccc12)I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(o1)ccc(c2)I
• InChI: InChI=1S/C12H9IO4/c1-2-16-12(15)11-6-9(14)8-5-7(13)3-4-10(8)17-11/h3-6H,2H2,1H3
• InChIKey: HUJFMOAXSPSGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-iodo-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 6-iodo-4-oxochromene-2-carboxylate
• Synonyms: Ethyl 6-iodo-4-oxo-4H-chromene-2-carboxylate

Database IDs

• CAS Number: 35204-44-5
• MDL Number: MFCD00100378
• PubChem SID: 162044346
• PubChem CID: 2775235

CALCULATED PROPERTIES

• Acid pKa: 11.888977
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.962087
• LogD (pH = 7.4): 2.962091
• Log P: 2.962087
• Molar Refractivity: 71.4736 cm^3
• Polarizability: 27.198223 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%