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3,4-Dimethoxybenzoic acid

CAT: 0862-GK5000-25gSize: 25 gDry Ice: NoHazardous: No
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CAT#:0862-GK5000-25gSize:25 g
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CAS Number
93-07-2
EC Number
202-215-7
MDL Number
MFCD00002500
HS Code
29189990
Purity
98.50%
Molecular Formula
C9H10O4
Molecular Weight
182.18
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

Veratric Acid

3,4-dimethoxybenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as an allergen and a plant metabolite. It derives from a hydride of a benzoic acid.

CAS Number93-07-2
PubChem CID7121
IUPAC Name3,4-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=C(C=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey
DAUAQNGYDSHRET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Veratric Acid
CAS: 93-07-2
CID: 7121
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
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