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Benzene-1,3,5-triacetic acid - 97.0% (T), high purity , CAS No.4435-67-0
Basic Description
Synonyms
4435-67-0 | 1,3,5-Benzenetriacetic acid | Benzene-1,3,5-triacetic acid | 2,2',2''-(Benzene-1,3,5-triyl)triacetic acid | 2-[3,5-bis(carboxymethyl)phenyl]acetic acid | MFCD03095533 | 1,3,5-Tris(carboxymethyl)benzene | 1 3 5-BENZENETRIACETIC ACID | NSC408182 | 1,5-Benzenetria
Specifications & Purity
≥97%(T)
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Tricarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Tricarboxylic acids and derivatives
Alternative Parents
Benzene and substituted derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Tricarboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
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-bis(carboxymethyl)phenyl]acetic acid
INCHI
InChI=1S/C12H12O6/c13-10(14)4-7-1-8(5-11(15)16)3-9(2-7)6-12(17)18/h1-3H,4-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey
AJEIBHNKBLRDNT-UHFFFAOYSA-N
Smiles
C1=C(C=C(C=C1CC(=O)O)CC(=O)O)CC(=O)O
Isomeric SMILES
C1=C(C=C(C=C1CC(=O)O)CC(=O)O)CC(=O)O
WGK Germany
3
Molecular Weight
252.22
Beilstein
9300290
Reaxy-Rn
3099522
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3099522&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
210 - 215 ℃
Molecular Weight
252.220 g/mol
XLogP3
0.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
252.063 Da
Monoisotopic Mass
252.063 Da
Topological Polar Surface Area
112.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
273.000
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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