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4-Methoxy-d3-benzoic Acid

CAT: 0572-TRC-A673303-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A673303-50MGSize:50 mg
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CAS Number
27914-54-1
Synonyms
p-Anisic-α,α,α-d3 Acid; 4-(Trideuteromethoxy)benzoic Acid
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O=C(O)C1=CC=C(OC([2H])([2H])[2H])C=C1
Molecular Formula
C8H5D3O3
Molecular Weight
155.17
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i1D3
Additionnal Information
IUPAC name: 4-(methoxy-d3)benzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

4-(2H3)methoxybenzoic acid
CAS Number27914-54-1
PubChem CID22796081
IUPAC Name4-(trideuteriomethoxy)benzoic acid
Molecular FormulaC8H8O3
Molecular Weight155.17
XLogP2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
[2H]C([2H])([2H])OC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i1D3
InChIKey
ZEYHEAKUIGZSGI-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of 4-(2H3)methoxybenzoic acid
CAS: 27914-54-1
CID: 22796081
Formula: C8H8O3
MW: 155.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight155.17
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass155.066174351
Monoisotopic Mass155.066174351
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
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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