3-Chloro-4-(morpholinocarbonyl)phenylboronic acid pinacol ester - ≥96% , CAS No.1092563-48-8

CAS: 1092563-48-8 Cat. No.: C179361 Molecular Weight: 351.6

GRADE & PURITY ≥96%

Synonyms

[2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl](morpholin-4-yl)methanone | 3-Chloro-4-(morpholinocarbonyl)phenylboronic acid,pinacol ester | 3-Chloro-4-(morpholinocarbonyl)phenylboronic acid, pinacol ester | [2-chloro-4-(4,4,5,5-tetrameth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[2-Chloro-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl](morpholin-4-yl)methanone | 3-Chloro-4-(morpholinocarbonyl)phenylboronic acid, pinacol ester | 3-Chloro-4-(morpholinocarbonyl)phenylboronic acid, pinacol ester | [2-chloro-4-(4, 4, 5, 5-tetrameth

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488201744
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)N3CCOCC3)Cl
• IUPAC Name: [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
• InChIKey: MKHFRXPMAZUUCQ-UHFFFAOYSA-N
• INCHI: 1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)12-5-6-13(14(19)11-12)15(21)20-7-9-22-10-8-20/h5-6,11H,7-10H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)N3CCOCC3)Cl
• Molecular Weight: 351.6
• Reaxy-Rn: 18771129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18771129&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 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Morpholine carboxylic acids and derivatives Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Dioxaborolanes Boronic acid esters Tertiary amines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organic metalloid salts Dialkyl ethers Hydrocarbon derivatives Organic oxides Organochlorides Organometalloid compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Oxazinane - Morpholine - Boronic acid ester - 1,3,2-dioxaborolane - Vinylogous halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Carboxamide group - Tertiary amine - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic metalloid salt - Dialkyl ether - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-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: 351.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 351.141 Da
• Monoisotopic Mass: 351.141 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 465.000
• 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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