3,4-Dichlorophenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.151169-75-4

CAS: 151169-75-4 Cat. No.: D101124 Molecular Weight: 190.82 EC Number: 629-198-2

GRADE & PURITY ≥97%

Synonyms

FT-0614228 | AKOS004116173 | (3,4-dichlorophenyl) boronic acid | DTXSID10370221 | 3,4-Dichlorophenyl boronic acid | 3,4-dichloro-phenyl boronic acid | AC-5380 | FT-0686399 | J-506919 | 3,4 dichlorobenzene boronic acid | J-511145 | (3,4-dichlorophenyl)boro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0614228 | AKOS004116173 | (3, 4-dichlorophenyl) boronic acid | DTXSID10370221 | 3, 4-Dichlorophenyl boronic acid | 3, 4-dichloro-phenyl boronic acid | AC-5380 | FT-0686399 | J-506919 | 3, 4 dichlorobenzene boronic acid | J-511145 | (3, 4-dichlorophenyl)boro

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192541
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192541
• Canonical Smiles: B(C1=CC(=C(C=C1)Cl)Cl)(O)O
• IUPAC Name: (3,4-dichlorophenyl)boronic acid
• InChIKey: JKIGHOARKAIPJI-UHFFFAOYSA-N
• INCHI: 1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
• Isomeric SMILES: B(C1=CC(=C(C=C1)Cl)Cl)(O)O
• WGK Germany: 3
• Molecular Weight: 190.82
• Reaxy-Rn: 7369790
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7369790&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Boronic acids Organic metalloid salts Organochlorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organochloride - Organoboron compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Associated Targets(non-human)

bla Beta-lactamase TEM (457 Activities)

Discover Target: bla

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): 280-285°C
• Molecular Weight: 190.820 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.976 Da
• Monoisotopic Mass: 189.976 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 134.000
• 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

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