6,7-dimethoxy-1H-is...

6,7-dimethoxy-1H-isochromene-1,3(4H)-dione(CAS No. 5653-42-9)

6,7-dimethoxy-1H-isochromene-1,3(4H)-dione(CAS No. 5653-42-9)

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Keywords

1H-2-Benzopyran-1,3(4H)-dione,6,7- dimethoxy- 5653-42-9 98%

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  • Appearance:Solid
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Identification and Related Records
【Name】
6,7-dimethoxy-1H-isochromene-1,3(4H)-dione
【Iupac name】
6,7-dimethoxy-4H-isochromene-1,3-dione
【CAS Registry number】
5653-42-9
【Synonyms】
NSC354971
AC1L7LGT
MolPort-007-582-974
AKOS001769668
NSC-354971
6,7-dimethoxy-4H-isochromene-1,3-dione
5653-42-9
【Molecular Formula】
C11H10O5 (Products with the same molecular formula)
【Molecular Weight】
222.1941
【Inchi】
InChI=1/C11H10O5/c1-14-8-3-6-4-10(12)16-11(13)7(6)5-9(8)15-2/h3,5H,4H2,1-2H3
【Canonical SMILES】
COC1=C(C=C2C(=C1)CC(=O)OC2=O)OC
【MOL File】
5653-42-9.mol
Chemical and Physical Properties
【Density】
1.32g/cm3
【Boiling Point】
415.3°C at 760 mmHg
【Refractive Index】
1.55
【Flash Point】
189.2°C
【Computed Properties】
Molecular Weight:222.1941 [g/mol]
Molecular Formula:C11H10O5
XLogP3-AA:1.2
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:5
Exact Mass:222.052823
MonoIsotopic Mass:222.052823
Topological Polar Surface Area:61.8
Heavy Atom Count:16
Formal Charge:0
Complexity:301
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
Feature 3D Acceptor Count:4
Feature 3D Ring Count:2
Effective Rotor Count:2.4
Conformer Sampling RMSD:0.6
CID Conformer Count:3

 

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