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6748-68-1

6748-68-1

8-Acetyl-7-hydroxycoumarin

Synonyms
  • 8-Acetyl-7-hydroxycoumarin
  • 6748-68-1
  • 8-acetyl-7-hydroxy-2H-chromen-2-one
  • 8-acetyl-7-hydroxychromen-2-one
  • 7-hydroxy-8-acetylcoumarin
Molecular Formula
C11H8O4

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Molecular Formula
C11H8O4
Iupac Name
8-acetyl-7-hydroxychromen-2-one
Canonical Smiles
CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O
StdInChi
InChI=1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3
StdInChiKey
XWYMACPLPPQCHC-UHFFFAOYSA-N
Molecular Weight
204.18
Exact Mass
204.04225873
Average Mass
204.179 Da
Monoisotopic Mass
204.04225873
Boiling Point
427.3±45.0 °C at 760 mmHg
Experimental Melting Point
167-171 °C
Flash Point
175.5±22.2 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization
70.9±3.0 kJ/mol
Refractive Index
1.620
Molar Refractivity
51.7±0.3 cm3
Polar Surface Area
63.6 Ų
Polarizability
20.5±0.5 10-24cm3
Surface Tension
57.2±3.0 dyne/cm
Molar Volume
147.1±3.0 cm3
Experimental Logp
0.954
xLogP3AA
1.8
Acd LogP
1.88
Acd LogD Ph55
2.12
Acd Bcf Ph55
24.08
Acd Koc Ph55
339.10
Acd LogD Ph74
2.04
Acd Bcf Ph74
20.16
Acd Koc Ph74
283.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Heavy Atom Count
15
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
4
H Bond Donors
1
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
321
Compound is Canonicalized
Yes

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