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2,4,6-Trihydroxybenzoic acid methyl ester

CAT: 0926-FT71374-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FT71374-01Size:50 g
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CAS Number
3147-39-5
Synonyms
Methyl 2,4,6-trihydroxybenzoate
MDL Number
MFCD00013969
Smiles
COC (=O) C1=C (C=C (C=C1O) O) O
Molecular Formula
C8H8O5
Molecular Weight
184.15 g/mol
Controlled
No

Chemical Information

Methyl 2,4,6-trihydroxybenzoate

Methyl 2,4,6-trihydroxybenzoate is a hydroxybenzoic acid.

CAS Number3147-39-5
PubChem CID76600
IUPAC Namemethyl 2,4,6-trihydroxybenzoate
Molecular FormulaC8H8O5
Molecular Weight184.15
XLogP1.3
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity181
SMILES
COC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
InChIKey
AQDIJIAUYXOCGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2,4,6-trihydroxybenzoate
CAS: 3147-39-5
CID: 76600
Formula: C8H8O5
MW: 184.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.15
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass184.03717335
Monoisotopic Mass184.03717335
Topological Polar Surface Area87 Ų
Heavy Atom Count13
Formal Charge0
Complexity181
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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