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89509-95-5 | 2-Naphthalenecarboxylic acid, 3,4-dihydro-3,4-dioxo-, methyl ester
CAS No: 89509-95-5 Catalog No: AG00413A MDL No:
Product Description
Catalog Number:
AG00413A
Chemical Name:
2-Naphthalenecarboxylic acid, 3,4-dihydro-3,4-dioxo-, methyl ester
CAS Number:
89509-95-5
Molecular Formula:
C12H8O4
Molecular Weight:
216.1895
IUPAC Name:
methyl 3,4-dioxonaphthalene-2-carboxylate
InChI:
InChI=1S/C12H8O4/c1-16-12(15)9-6-7-4-2-3-5-8(7)10(13)11(9)14/h2-6H,1H3
InChI Key:
SHCIHWKSJVAFEX-UHFFFAOYSA-N
SMILES:
COC(=O)C1=Cc2ccccc2C(=O)C1=O
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.042g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.192g/mol
Monoisotopic Mass:
216.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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