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2,3,5,6-Tetrachloroterephthalic acid - 97%, high purity , CAS No.2136-79-0
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Phthalic acid and derivatives
Direct Parent
P-phthalic acid and derivatives
Alternative Parents
Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous halides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Para_phthalic_acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
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
2,3,5,6-tetrachloroterephthalic acid
INCHI
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChIKey
KZCBXHSWMMIEQU-UHFFFAOYSA-N
Smiles
C1(=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O
Isomeric SMILES
C1(=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O
PubChem CID
16493
Molecular Weight
303.91
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
303.900 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
303.868 Da
Monoisotopic Mass
301.871 Da
Topological Polar Surface Area
74.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
264.000
Isotope Atom Count
0
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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E2422514