3-O-Methylgallic acid

CAT: 0127-OR1028875-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1028875-01Size:250 mg

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CAS Number

3934-84-7

Synonyms

3,4-dihydroxy-5-methoxybenzoic acid

Purity

97%

Smiles

COC1=CC(=CC(=C1O)O)C(=O)O

Chemical Information

3-O-Methylgallic acid

3-O-methylgallic acid is a member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether. It is a member of benzoic acids and a member of catechols. It is functionally related to a gallic acid. It is a conjugate acid of a 3-O-methylgallate.

CAS Number	3934-84-7
PubChem CID	19829
IUPAC Name	3,4-dihydroxy-5-methoxybenzoic acid
Molecular Formula	C8H8O5
Molecular Weight	184.15
XLogP	0.7
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	193

SMILES

COC1=CC(=CC(=C1O)O)C(=O)O

InChI

InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

InChIKey

KWCCUYSXAYTNKA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3934-84-7

CID: 19829

Formula: C8H8O5

MW: 184.15

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	184.15
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	184.03717335
Monoisotopic Mass	184.03717335
Topological Polar Surface Area	87 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	193
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

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A4640-500	3-O-Methylgallic acid
AB2587	4-O-Methylgallic acid
TBZ2624	3-O-Acetyldehydroeburicoic acid
TB02779	3-O-Caffeoyloleanolic acid
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3-O-Methylgallic acid

Chemical Information

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