3-Chloro-4-methylphenylboronic acid - ≥97% , CAS No.175883-63-3

CAS: 175883-63-3 Cat. No.: C104314 Molecular Weight: 170.4 EC Number: 681-594-4

GRADE & PURITY ≥97%

Synonyms

3-Chloro-4-methylbenzeneboronic Acid | STL554320 | AKOS000285054 | 3-Chloro-4-methylphenylboronicacid | Boronic acid, (3-chloro-4-methylphenyl)- | AB17244 | FT-0643704 | Z381540904 | 3-Chloro-4-methylphenylboronic acid | 3-chloro-4-methylphenyl-boronic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Chloro-4-methylbenzeneboronic Acid | STL554320 | AKOS000285054 | 3-Chloro-4-methylphenylboronicacid | Boronic acid, (3-chloro-4-methylphenyl)- | AB17244 | FT-0643704 | Z381540904 | 3-Chloro-4-methylphenylboronic acid | 3-chloro-4-methylphenyl-boronic ac

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194610
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194610
• Canonical Smiles: B(C1=CC(=C(C=C1)C)Cl)(O)O
• IUPAC Name: (3-chloro-4-methylphenyl)boronic acid
• InChIKey: YTJUYWRCAZWVSX-UHFFFAOYSA-N
• INCHI: 1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)C)Cl)(O)O
• WGK Germany: 3
• Molecular Weight: 170.4
• Reaxy-Rn: 3246539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3246539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Toluenes Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Chlorobenzene - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 228-232°C
• Molecular Weight: 170.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.031 Da
• Monoisotopic Mass: 170.031 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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

XLogP3