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2,4-Dimethoxybenzoic acid

CAT: 0024-sc-238337Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-238337Size:25 g
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CAS Number
91-52-1

Chemical Information

2,4-Dimethoxybenzoic acid

2,4-Dimethoxybenzoic acid has been reported in Aconitum kongboense and Salvia candidissima with data available.

CAS Number91-52-1
PubChem CID7052
IUPAC Name2,4-dimethoxybenzoic acid
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP1.6
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
COC1=CC(=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey
GPVDHNVGGIAOQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dimethoxybenzoic acid
CAS: 91-52-1
CID: 7052
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880
Monoisotopic Mass182.05790880
Topological Polar Surface Area55.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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