N-Diethyl 3-borono-5-chlorobenzamide - ≥98% , CAS No.957120-59-1

CAS: 957120-59-1 Cat. No.: N188829 Molecular Weight: 255.5 PubChem CID: 44118602

GRADE & PURITY ≥98%

Synonyms

AKOS015888970 | N-Diethyl 3-borono-5-chlorobenzamide | 3-Chloro-5-(diethylcarbonyl)phenylboronic acid | E84421 | BS-33395 | (3-Chloro-5-(diethylcarbamoyl)phenyl)boronicacid | MFCD09800862 | SCHEMBL2557240 | (3-Chloro-5-(diethylcarbamoyl)phenyl)boronic aci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015888970 | N-Diethyl 3-borono-5-chlorobenzamide | 3-Chloro-5-(diethylcarbonyl)phenylboronic acid | E84421 | BS-33395 | (3-Chloro-5-(diethylcarbamoyl)phenyl)boronicacid | MFCD09800862 | SCHEMBL2557240 | (3-Chloro-5-(diethylcarbamoyl)phenyl)boronic aci

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)Cl)C(=O)N(CC)CC)(O)O
• IUPAC Name: [3-chloro-5-(diethylcarbamoyl)phenyl]boronic acid
• InChIKey: KVYOLHXPKSCLCF-UHFFFAOYSA-N
• INCHI: 1S/C11H15BClNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3
• Isomeric SMILES: B(C1=CC(=CC(=C1)Cl)C(=O)N(CC)CC)(O)O
• PubChem CID: 44118602
• Molecular Weight: 255.5

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 3-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: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Tertiary amines Boronic acids Amino acids and derivatives Organic metalloid salts Organooxygen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Carboxylic acid derivative - Organic metalloid salt - Organooxygen compound - Amine - Organohalogen compound - Organic metalloid moeity - Organochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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: 255.510 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.083 Da
• Monoisotopic Mass: 255.083 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• 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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