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

CAS: 51-44-5 Cat. No.: D110134 Peso molecular: 191.01 Beilstein Registry Number: 2044777 Número EC: 200-099-2

GRADE & PURITY ≥99%

Synonyms

W-105891 | AS-13091 | NCGC00091648-01 | STL168893 | SY001131 | WLN: QVR CG DG | UNII-YS4ZR9BXWX | Benzoic acid,4-dichloro- | Q27121626 | 3,4-dichloro benzoic acid | Benzoic acid, 3,4-dichloro- | NSC34414 | NSC-34414 | 34Z | 3,4-Dichlorobenzoic acid, 99% |

Storage

Room temperature

Shipped In

Normal

Descripción general

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.

Specifications

Sinónimos

W-105891 | AS-13091 | NCGC00091648-01 | STL168893 | SY001131 | WLN: QVR CG DG | UNII-YS4ZR9BXWX | Benzoic acid, 4-dichloro- | Q27121626 | 3, 4-dichloro benzoic acid | Benzoic acid, 3, 4-dichloro- | NSC34414 | NSC-34414 | 34Z | 3, 4-Dichlorobenzoic acid, 99% |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488179946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179946
• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)O)Cl)Cl
• WGK Alemania: 3
• RTECS: DG7175000
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Explore this target

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 205-208°C
• Peso molecular: 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