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Acetylsalicylic Acid-d3 - BR, high purity , CAS No.921943-73-9
Basic Description
Synonyms
2-(2,2,2-trideuterioacetyl)oxybenzoic acid | Trideuteriomethylaspirin | Acetylsalicylic Acid;ASA | MS-22975 | 2-(Acetyl-2,2,2-d3-oxy)-benzoic Acid | 2-[(2,2,2-?H?)acetyloxy]benzoic acid | UNII-7F6Y89636M | A935842 | Aspirin-d3 | 7F6Y89636M | Q27268193 | 2
Specifications & Purity
BioReagent
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
BioReagent
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
Direct Parent
Acylsalicylic acids
Alternative Parents
Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-(2,2,2-trideuterioacetyl)oxybenzoic acid
INCHI
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i1D3
InChIKey
BSYNRYMUTXBXSQ-FIBGUPNXSA-N
Smiles
CC(=O)OC1=CC=CC=C1C(=O)O
Isomeric SMILES
[2H]C([2H])([2H])C(=O)OC1=CC=CC=C1C(=O)O
Molecular Weight
183.18
Reaxy-Rn
779271
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=779271&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
183.180 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
183.061 Da
Monoisotopic Mass
183.061 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
212.000
Isotope Atom Count
3
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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