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3,4-Dihydroxybenzoic Acid Methyl Ester-d3

CAT: 0572-TRC-D451698-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D451698-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2734001-51-3
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])OC(=O)c1ccc(O)c(O)c1
Molecular Formula
C8 D3 H5 O4
Molecular Weight
171.165
InChI
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3/i1D3
Additionnal Information
IUPAC name: trideuteriomethyl 3,4-dihydroxybenzoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3,4-Dihydroxybenzoic Acid Methyl Ester-d3
CAS Number2734001-51-3
PubChem CID162642435
IUPAC Nametrideuteriomethyl 3,4-dihydroxybenzoate
Molecular FormulaC8H8O4
Molecular Weight171.16
XLogP1.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity168
SMILES
[2H]C([2H])([2H])OC(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3/i1D3
InChIKey
CUFLZUDASVUNOE-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dihydroxybenzoic Acid Methyl Ester-d3
CAS: 2734001-51-3
CID: 162642435
Formula: C8H8O4
MW: 171.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.16
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass171.06108897
Monoisotopic Mass171.06108897
Topological Polar Surface Area66.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity168
Isotope Atom Count3
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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