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5,7-DIHYDROXYCOUMARIN

5,7-DIHYDROXYCOUMARIN structure

CAS No:
2732-18-5
Formula:
C9H6O4
Chemical Name:
5,7-DIHYDROXYCOUMARIN
Synonyms:
5,7-DIHYDROXYCOUMARIN;5,7-Dihydroxy-2H-chromen-2-one;5,7-Dihydroxy-2H-1-benzopyran-2-one;2H-1-Benzopyran-2-one,5,7-dihydroxy-
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Pharmaceutical Intermediates > Bulk Drug Intermediates

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5,7-DIHYDROXYCOUMARIN Basic Attributes

Molecular Weight：

178.14

Exact Mass：

178.026611

NSC Number：

108415

DSSTox ID：

DTXSID80181765

HScode：

2932209090

Characteristics

PSA：

66.8

XLogP3：

1.2

Density：

1.6±0.1 g/cm3

Melting Point：

280 °C

Boiling Point：

506.4°C at 760 mmHg

Flash Point：

216.9±15.0 °C

Refractive Index：

1.689

5,7-DIHYDROXYCOUMARIN Use and Manufacturing

General procedure: An open reaction vessel containing a mixture of the phenol (1.0 mmol), propiolic acid (1.1 mmol), and Yb(OTf)A solution of phloroglucinol (1.0 g, 7.93 mmol) in H2O(15.0 mL) was treated with propiolic acid (0.59 ml, 9.52 mmol), and the mixture was stirred under reflux for12 h. Removal of the solvent from the reaction mixtureunder reduced pressure furnished a residue, which waspurified by normal-phase silica gel column chromatography[CHCl3–MeOH = 10:1] to give 5, 7-dihydroxycoumarin(1a, 1.08 g).1a: White powder; IR (ATR): mmax 1219, 773 cm-1;EIMS: m/z 178 [M]

Computed Properties

Molecular Weight:178.14
XLogP3:1.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:178.02660867
Monoisotopic Mass:178.02660867
Topological Polar Surface Area:66.8
Heavy Atom Count:13
Complexity:248
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 2732-18-5

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