4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid - ≥97% , CAS No.918331-73-4

CAS: 918331-73-4 Cat. No.: C590723 Molecular Weight: 282.53

GRADE & PURITY ≥97%

Synonyms

5-Carboxy-2-chlorophenylboronic acid, pinacol ester | 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid | 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoicacid | AT17259 | 5-Carboxy-2-chlorophenylboronic acid,pinacol ester

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

5-Carboxy-2-chlorophenylboronic acid, pinacol ester | 4-chloro-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoic acid | 4-chloro-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoicacid | AT17259 | 5-Carboxy-2-chlorophenylboronic acid, pinacol ester

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)O)Cl
• IUPAC Name: 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• InChIKey: MRHDRTNQFRBXFI-UHFFFAOYSA-N
• INCHI: 1S/C13H16BClO4/c1-12(2)13(3,4)19-14(18-12)9-7-8(11(16)17)5-6-10(9)15/h5-7H,1-4H3,(H,16,17)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)O)Cl
• Molecular Weight: 282.53
• Reaxy-Rn: 15430818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15430818&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: 4-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Carboxylic acids Organooxygen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 4-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organooxygen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 282.530 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.083 Da
• Monoisotopic Mass: 282.083 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 356.000
• 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