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4-Hydroxy-3-methoxybenzoic acid

CAT: 0127-OR1181-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
121-34-6
Synonyms
Vanillic acid
MDL Number
MFCD00002551
Purity
=95%
Smiles
COc1cc(ccc1O)C(=O)O

Chemical Information

Vanillic Acid

Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a vanillate.

CAS Number121-34-6
PubChem CID8468
IUPAC Name4-hydroxy-3-methoxybenzoic acid
Molecular FormulaC8H8O4
Molecular Weight168.15
XLogP1.4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity168
SMILES
COC1=C(C=CC(=C1)C(=O)O)O
InChI
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey
WKOLLVMJNQIZCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanillic Acid
CAS: 121-34-6
CID: 8468
Formula: C8H8O4
MW: 168.15
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.15
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass168.04225873
Monoisotopic Mass168.04225873
Topological Polar Surface Area66.8 Ų
Heavy Atom Count12
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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