2,5-Dibromobenzoic acid - ≥96% , CAS No.610-71-9

CAS: 610-71-9 Cat. No.: D106495 Summenformel: Br₂C₇H₄O₂ Molekulargewicht: 279.91 Beilstein Registry Number: 9(4)1027 EG-Nummer: 210-234-7

GRADE & PURITY ≥96%

Synonyms

NSC 190697 | 2,5-Dibromobenzoic acid, 96% | SY013560 | AL6IIX5WZY | AM20060689 | MFCD00016494 | W-105203 | EN300-112709 | SCHEMBL570906 | UNII-AL6IIX5WZY | SQQKOTVDGCJJKI-UHFFFAOYSA- | STL558399 | BCP27116 | BRN 1868193 | 2,5-DibromobenzoicAcid | InChI=1/

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

NSC 190697 | 2,5-Dibromobenzoic acid, 96% | SY013560 | AL6IIX5WZY | AM20060689 | MFCD00016494 | W-105203 | EN300-112709 | SCHEMBL570906 | UNII-AL6IIX5WZY | SQQKOTVDGCJJKI-UHFFFAOYSA- | STL558399 | BCP27116 | BRN 1868193 | 2,5-DibromobenzoicAcid | InChI=1/

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488181464

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181464

Kanonisches Lächeln

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

IUPAC Name

2,5-dibromobenzoic acid

InChIKey

SQQKOTVDGCJJKI-UHFFFAOYSA-N

INCHI

1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Isomere SMILES

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

WGK Deutschland

3

RTECS

DG6290000

Molekulargewicht

279.91

Beilstein

9(4)1027

Reaxy-Rn

1868193

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1868193&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Bromobenzenes Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 157°C
• Molekulargewicht: 279.910 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 279.856 Da
• Monoisotopic Mass: 277.858 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 161.000
• 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

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 610-71-9, the molecular formula is C7H4Br2O2, and the molecular weight is 279.91 g/mol. InChIKey SQQKOTVDGCJJKI-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.