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25113-15-9 | 1H-2-Benzopyran-4-carboxylic acid, 3-methyl-1-oxo-, methyl ester
CAS No: 25113-15-9 Catalog No: AG002QJH MDL No:
Product Description
Catalog Number:
AG002QJH
Chemical Name:
1H-2-Benzopyran-4-carboxylic acid, 3-methyl-1-oxo-, methyl ester
CAS Number:
25113-15-9
Molecular Formula:
C12H10O4
Molecular Weight:
218.2054
IUPAC Name:
methyl 3-methyl-1-oxoisochromene-4-carboxylate
InChI:
InChI=1S/C12H10O4/c1-7-10(12(14)15-2)8-5-3-4-6-9(8)11(13)16-7/h3-6H,1-2H3
InChI Key:
UNCZULCNPWXOHJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)oc(=O)c2c1cccc2
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.058g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.208g/mol
Monoisotopic Mass:
218.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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