2,5-Dibromoterephthalic Acid - ≥98% , CAS No.13731-82-3

CAS: 13731-82-3 Cat. No.: D138185 Summenformel: C₈H₄Br₂O₄ Molekulargewicht: 323.92 Beilstein Registry Number: 9(3)4258 EG-Nummer: 237-300-8

GRADE & PURITY ≥98%

Synonyms

1, 2,5-dibromo- | 1,4-Dibromo-2,5-benzenedicarboxylic acid | NSC115430 | AKOS000120839 | CCG-234128 | PS-7035 | VUTICWRXMKBOSF-UHFFFAOYSA-N | 2-(3-Pyridinyl)-1H-benzimidazole | AH-034/04858062 | AMY296 | DTXSID4065600 | 2,5-Dibromoterephtalicacid | MFCD00

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

1, 2,5-dibromo- | 1,4-Dibromo-2,5-benzenedicarboxylic acid | NSC115430 | AKOS000120839 | CCG-234128 | PS-7035 | VUTICWRXMKBOSF-UHFFFAOYSA-N | 2-(3-Pyridinyl)-1H-benzimidazole | AH-034/04858062 | AMY296 | DTXSID4065600 | 2,5-Dibromoterephtalicacid | MFCD00

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504755699

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755699

Kanonisches Lächeln

C1=C(C(=CC(=C1Br)C(=O)O)Br)C(=O)O

IUPAC Name

2,5-dibromoterephthalic acid

InChIKey

VUTICWRXMKBOSF-UHFFFAOYSA-N

INCHI

1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)

Isomere SMILES

C1=C(C(=CC(=C1Br)C(=O)O)Br)C(=O)O

Molekulargewicht

323.92

Beilstein

9(3)4258

Reaxy-Rn

1971486

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1971486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Phthalic acid and derivatives
          • Ebene6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Vinylogous halides Organooxygen compounds Organobromides 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 - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol
• Schmelzpunkt (°C): 318°C
• Molekulargewicht: 323.920 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 323.846 Da
• Monoisotopic Mass: 321.848 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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