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3,5-Dimethoxybenzoic acid

CAT: 0127-OR4991-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR4991-01Size:5 g
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CAS Number
1132-21-4
MDL Number
MFCD00002502
Purity
97%
Smiles
COc1cc(OC)cc(c1)C(=O)O

Chemical Information

3,5-Dimethoxybenzoic Acid

3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.

CAS Number1132-21-4
PubChem CID14332
IUPAC Name3,5-dimethoxybenzoic acid
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP2.2
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity168
SMILES
COC1=CC(=CC(=C1)C(=O)O)OC
InChI
InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey
IWPZKOJSYQZABD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethoxybenzoic Acid
CAS: 1132-21-4
CID: 14332
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP32.2
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
Complexity168
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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