3-Carboxy-4-chlorobenzeneboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.913835-32-2

CAS: 913835-32-2 Cat. No.: C139423 Molecular Weight: 200.38 EC Number: 689-916-5

GRADE & PURITY ≥98%

Synonyms

Benzoicacid,5-borono-2-chloro- | 3-CARBOXY-4-CHLOROBENZENEBORONIC ACID | SCHEMBL787718 | AM20050342 | 5-borono-2-chloro-benzoic acid;3-Carboxy-4-chlorophenylboronic Acid | GS-6639 | J-512158 | SY025103 | Benzoicacid, 5-borono-2-chloro- | EN300-814053 | C3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoicacid, 5-borono-2-chloro- | 3-CARBOXY-4-CHLOROBENZENEBORONIC ACID | SCHEMBL787718 | AM20050342 | 5-borono-2-chloro-benzoic acid;3-Carboxy-4-chlorophenylboronic Acid | GS-6639 | J-512158 | SY025103 | Benzoicacid, 5-borono-2-chloro- | EN300-814053 | C3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200258
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200258
• Canonical Smiles: B(C1=CC(=C(C=C1)Cl)C(=O)O)(O)O
• IUPAC Name: 5-borono-2-chlorobenzoic acid
• InChIKey: RHIXAJHFXGTSAL-UHFFFAOYSA-N
• INCHI: 1S/C7H6BClO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
• Isomeric SMILES: B(C1=CC(=C(C=C1)Cl)C(=O)O)(O)O
• Molecular Weight: 200.38
• Reaxy-Rn: 18853959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18853959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Carboxylic acid - Carboxylic acid derivative - Organic metalloid salt - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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

Chemical and Physical Properties

• Melt Point(°C): 225 °C
• Molecular Weight: 200.380 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.005 Da
• Monoisotopic Mass: 200.005 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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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