2,3-Dichlorobenzoic acid - ≥97% , CAS No.50-45-3

CAS: 50-45-3 Cat. No.: D107407 Formula: C₇H₄Cl₂O₂ Peso molecolare: 191.01 Beilstein Registry Number: 1946217 Numero EC: 200-039-5

GRADE & PURITY ≥97%

Synonyms

STL195584 | DTXCID704976 | Lamotrigine impurity E, European Pharmacopoeia (EP) Reference Standard | 2,3-dichlorobenzoate;2,3-Dichlorobenzoic acid | A828131 | CGP39QV5WF | InChI=1/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11 | Tox21_201189 | FT-0666

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

STL195584 | DTXCID704976 | Lamotrigine impurity E, European Pharmacopoeia (EP) Reference Standard | 2,3-dichlorobenzoate;2,3-Dichlorobenzoic acid | A828131 | CGP39QV5WF | InChI=1/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11 | Tox21_201189 | FT-0666

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

488179929

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179929

Sorrisi canonici

C1=CC(=C(C(=C1)Cl)Cl)C(=O)O

IUPAC Name

2,3-dichlorobenzoic acid

InChIKey

QAOJBHRZQQDFHA-UHFFFAOYSA-N

INCHI

1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)

Isomeri SMILES

C1=CC(=C(C(=C1)Cl)Cl)C(=O)O

WGK Germania

2

RTECS

DG6475000

Peso molecolare

191.01

Beilstein

1946217

Reaxy-Rn

1946217

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1946217&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,3-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 - 1,2-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Obiettivi associati (umani)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 166-170°C
• Peso molecolare: 191.010 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.959 Da
• Monoisotopic Mass: 189.959 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

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

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

The CAS Number is 50-45-3, the molecular formula is C7H4Cl2O2, and the molecular weight is 191.01 g/mol. InChIKey QAOJBHRZQQDFHA-UHFFFAOYSA-N.

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.