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Phthalic anhydride-d₄ - 98 atom% D, high purity , CAS No.75935-32-9
Basic Description
Synonyms
PHTHALIC ANHYDRIDE-D4-D | HY-W019814 | 1,3-dihydro(?H?)-2-benzofuran-1,3-dione | D98039 | Phthalic anhydride-d4, 98 atom % D | (~2~H_4_)-2-Benzofuran-1,3-dione | DTXSID40583761 | PHTHALIC-D4 ANHYDRIDE | Phthalic anhydride-d4 | 4,5,6,7-tetradeuterio-2-benz
Specifications & Purity
≥98 atom% D
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzofurans
Subclass
Benzofuranones
Intermediate Tree Nodes
Not available
Direct Parent
Phthalic anhydrides
Alternative Parents
Isobenzofuranones Isobenzofurans Dicarboxylic acids and derivatives Benzenoids Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Isobenzofuran - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
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
4,5,6,7-tetradeuterio-2-benzofuran-1,3-dione
INCHI
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H/i1D,2D,3D,4D
InChIKey
LGRFSURHDFAFJT-RHQRLBAQSA-N
Smiles
C1=CC=C2C(=C1)C(=O)OC2=O
Isomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=O)OC2=O)[2H])[2H]
Reaxy-Rn
118515
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118515&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
152.140 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
152.041 Da
Monoisotopic Mass
152.041 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
187.000
Isotope Atom Count
4
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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