2-METHOXYISOPHTHALIC ACID

Product Information

Molecular Formula:
C9H8O5
Molecular Weight:
196.16
Description
2-Methoxyisophthalic acid is a versatile compound with potential pharmaceutical applications. Its significance arises from its role as an intermediate in the synthesis of diverse drugs and molecules, notably including anti-inflammatory and anticancer agents. Furthermore, this compound exhibits promise in addressing ailments like rheumatoid arthritis and select cancer types.
Synonyms
2-METHOXYISOPHTHALIC ACID
IUPAC Name
2-methoxybenzene-1,3-dicarboxylic acid
Canonical SMILES
COC1=C(C=CC=C1C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChI Key
ZRWAPLTWCQQSAN-UHFFFAOYSA-N
Melting Point
213-215 °C (lit.)
Flash Point
Not applicable
Purity
0.85

Computed Properties

XLogP3
0.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
196.03717335 g/mol
Monoisotopic Mass
196.03717335 g/mol
Topological Polar Surface Area
83.8Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
215
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
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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