3,4-Dichlorobenzoic Acid - ≥99% , CAS No.51-44-5

CAS: 51-44-5 Cat. No.: D110134 Summenformel: C₇H₄Cl₂O₂ Molekulargewicht: 191.01 Beilstein Registry Number: 2044777 EG-Nummer: 200-099-2

QUALITÄT & REINHEIT ≥99%

Synonyms

Benzoic acid,4-dichloro-|3,4-dichloro benzoic acid|Benzoic acid, 3,4-dichloro-|3,4-Dichlorobenzoicacid|3,4-DICHLOROBEZOIC ACID|3,4-DICHLOROBENZOIC ACID|3,4-Dichloro-benzoic acid|BENZOIC ACID,3,4-DICHLORO

Storage

Room temperature

Shipped In

Normal

Übersicht

3,4-Dichlorobenzoic acid was employed as internal standard during the multiresidue analysis of pharmaceuticals and personal care products by ultra performance liquid chromatography-positive/negative electrospray tandem mass spectrometry. It was used to study the metabolic fate of 4-chloro-3,5-dinitrobenzoic acid.

Spezifikationen

Synonyme

Benzoic acid,4-dichloro- | 3,4-dichloro benzoic acid | Benzoic acid, 3,4-dichloro- | 3,4-Dichlorobenzoicacid | 3,4-DICHLOROBEZOIC ACID | 3,4-DICHLOROBENZOIC ACID | 3,4-Dichloro-benzoic acid | BENZOIC ACID,3,4-DICHLORO

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488179946

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179946

Kanonisches Lächeln

C1=CC(=C(C=C1C(=O)O)Cl)Cl

IUPAC Name

3,4-dichlorobenzoic acid

InChIKey

VPHHJAOJUJHJKD-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

C1=CC(=C(C=C1C(=O)O)Cl)Cl

WGK Deutschland

3

RTECS

DG7175000

Molekulargewicht

191.01

Beilstein

2044777

Reaxy-Rn

2044777

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044777&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Halobenzoic acids 4-halobenzoic acids 3-halobenzoic acids Dichlorobenzenes Benzoyl derivatives Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,4-dichlorobenzoic acid - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: 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: chlorobenzoic acid

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

Zugehörige Ziele (menschlich)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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Lymphoblastoid cell (5959 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 205-208°C
• Molekulargewicht: 191.010 g/mol
• XLogP3: 3.500
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 51-44-5, the molecular formula is C7H4Cl2O2, and the molecular weight is 191.01 g/mol. InChIKey VPHHJAOJUJHJKD-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.