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

CAS: 51-44-5 Cat. No.: D110134 Molecular Weight: 191.01 Beilstein Registry Number: 2044777 EC Number: 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

Overview

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

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% |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488179946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179946
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)Cl)Cl
• WGK Germany: 3
• RTECS: DG7175000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 205-208°C
• Molecular Weight: 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