3-Chloro-4-hydroxyphenylboronic acid, pinacol ester - ≥98% , CAS No.629658-06-6

CAS: 629658-06-6 Cat. No.: C185663 Molecular Weight: 254.5 EC Number: 640-707-7

GRADE & PURITY ≥98%

Synonyms

AS-68458 | 3-Chloro-4-hydroxyphenylboronic acid pinacol ester, AldrichCPR | MFCD09260490 | SY008494 | (3-CHLORO-4-HYDROXYPHENYL)BORONIC ACID PINACOL ESTER | 3-Chloro-4-hydroxyphenylboronic acid,pinacol ester | AKOS015960151 | A868293 | 3-CHLORO-4-HYDROXYP

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-68458 | 3-Chloro-4-hydroxyphenylboronic acid pinacol ester, AldrichCPR | MFCD09260490 | SY008494 | (3-CHLORO-4-HYDROXYPHENYL)BORONIC ACID PINACOL ESTER | 3-Chloro-4-hydroxyphenylboronic acid, pinacol ester | AKOS015960151 | A868293 | 3-CHLORO-4-HYDROXYP

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)O)Cl
• IUPAC Name: 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• InChIKey: HBKJZGOCTNRSHF-UHFFFAOYSA-N
• INCHI: 1S/C12H16BClO3/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7,15H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)O)Cl
• Molecular Weight: 254.5
• Reaxy-Rn: 14199445
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14199445&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: O-chlorophenols
• Alternative Parents: Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organic metalloid moeity - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of 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: 254.520 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 254.088 Da
• Monoisotopic Mass: 254.088 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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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