8-methoxy-2-oxo-2H-chromene-3-carbonyl chloride

• ChemBase ID: 56313
• Molecular Formular: C11H7ClO4
• Molecular Mass: 238.62388
• Monoisotopic Mass: 238.00328638
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)C(=O)Cl
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)C(=O)Cl
• InChI: InChI=1S/C11H7ClO4/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3
• InChIKey: HEMOMFUKHGXJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-oxo-2H-chromene-3-carbonyl chloride
• IUPAC Traditional name: 8-methoxy-2-oxochromene-3-carbonyl chloride
• Synonyms: 8-Methoxy-2-oxo-2H-chromene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197774
• PubChem SID: 162061076
• PubChem CID: 15170044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7462611
• LogD (pH = 7.4): 1.7462611
• Log P: 1.7462611
• Molar Refractivity: 57.9446 cm^3
• Polarizability: 22.086824 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.452

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%