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2,3,6-Trimethoxybenzoic Acid

CAT: 0926-KCA24174Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-KCA24174Size:5 g
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CAS Number
60241-74-9
MDL Number
MFCD00092587
Smiles
COC1=C (C (=C (C=C1) OC) OC) C (=O) O
Molecular Formula
C10H12O5
Molecular Weight
212.2 g/mol
Controlled
No

Chemical Information

2,3,6-Trimethoxybenzoic acid
CAS Number60241-74-9
PubChem CID611400
IUPAC Name2,3,6-trimethoxybenzoic acid
Molecular FormulaC10H12O5
Molecular Weight212.20
XLogP0.6
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity218
SMILES
COC1=C(C(=C(C=C1)OC)OC)C(=O)O
InChI
InChI=1S/C10H12O5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey
NSKSXYUOXAQHCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3,6-Trimethoxybenzoic acid
CAS: 60241-74-9
CID: 611400
Formula: C10H12O5
MW: 212.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.20
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass212.06847348
Monoisotopic Mass212.06847348
Topological Polar Surface Area65 Ų
Heavy Atom Count15
Formal Charge0
Complexity218
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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