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4,6-Dimethylisophthalic Acid - >95.0%, high purity , CAS No.2790-09-2
Basic Description
Synonyms
4,6-Dimethyl-1,3-benzenedicarboxylic acid | 4,6-dimethylisophthalicacid | D4377 | 4,6-dimethylisophthalic acid | 4,6-dimethylbenzene-1,3-dicarboxylic acid | AKOS004907101 | DTXSID20310734 | NSC231476 | NSC-231476 | SCHEMBL69934 | AS-59437 | CAA79009 | MFC
Specifications & Purity
≥95%
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
M-phthalic acid and derivatives
Alternative Parents
Benzoic acids m-Xylenes Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Meta_phthalic_acid - Benzoic acid - M-xylene - Xylene - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
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
Pubchem Sid
504758438
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504758438
IUPAC Name
4,6-dimethylbenzene-1,3-dicarboxylic acid
INCHI
InChI=1S/C10H10O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKey
HAYIPGIFANTODX-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1C(=O)O)C(=O)O)C
Isomeric SMILES
CC1=CC(=C(C=C1C(=O)O)C(=O)O)C
Molecular Weight
194.19
Reaxy-Rn
2050938
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050938&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Slightly soluble in methanol
Melt Point(°C)
298 °C
Molecular Weight
194.180 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
194.058 Da
Monoisotopic Mass
194.058 Da
Topological Polar Surface Area
74.600 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
225.000
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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K2009420