2, 5-dichloro-1,3, 4-phthalic acid - ≥96% , CAS No.137071-78-4

CAS: 137071-78-4 Cat. No.: D650858 Molecular Weight: 279.03 PubChem CID: 15923461

GRADE & PURITY ≥96%

Synonyms

PD100570 | AMY6420 | 3,6-dichlorotrimelliticacid | AS-66902 | DTXSID00579685 | SCHEMBL5465587 | AKOS016005578 | FT-0715512 | 3,6-dichlorotrimellitic acid | HY-D0828 | MFCD16294491 | C9H4Cl2O6 | BCP13847 | 3,6-DICHLOROBENZENE-1,2,4-TRICARBOXYLIC ACID | A88

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

PD100570 | AMY6420 | 3, 6-dichlorotrimelliticacid | AS-66902 | DTXSID00579685 | SCHEMBL5465587 | AKOS016005578 | FT-0715512 | 3, 6-dichlorotrimellitic acid | HY-D0828 | MFCD16294491 | C9H4Cl2O6 | BCP13847 | 3, 6-DICHLOROBENZENE-1, 2, 4-TRICARBOXYLIC ACID | A88

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

3, 6-Dichlorotrimellitic acid is the key precursor that is used for preparing a variety of dichlorinated fluoresceins and rhodamines such as TET and HEX. These chlorinated fluoresceins and rhodamines are widely used for labeling oligos and in DNA sequencin

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 528755520
• Canonical Smiles: C1=C(C(=C(C(=C1Cl)C(=O)O)C(=O)O)Cl)C(=O)O
• IUPAC Name: 3,6-dichlorobenzene-1,2,4-tricarboxylic acid
• InChIKey: WFLALXNBVTWGKP-UHFFFAOYSA-N
• INCHI: 1S/C9H4Cl2O6/c10-3-1-2(7(12)13)6(11)5(9(16)17)4(3)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17)
• Isomeric SMILES: C1=C(C(=C(C(=C1Cl)C(=O)O)C(=O)O)Cl)C(=O)O
• PubChem CID: 15923461
• Molecular Weight: 279.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Dichlorobenzenes Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (895.96 mM; Need ultrasonic)
• Molecular Weight: 279.030 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 277.938 Da
• Monoisotopic Mass: 277.938 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 357.000
• 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