ácido 3-cloro-4-(dimetilcarbamoil)bencenoborónico - ≥98% , CAS No.850589-47-8

CAS: 850589-47-8 Cat. No.: C187073 Peso molecular: 227.5

GRADE & PURITY ≥98%

Synonyms

(3-Chloro-4-(dimethylcarbamoyl)phenyl)boronic acid;3-Chloro-4-(N,N-dimethylcarbamoyl)phenylboronic acid | 3-chloro-4-(dimethylcarbamoyl)phenylboronic acid | 3-chloro-4-(dimethyl-carbamoyl)phenylboronic acid | 3-CHLORO-4-(DIMETHYLCARBAMOYL)BENZENEBORONIC A

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

(3-Chloro-4-(dimethylcarbamoyl)phenyl)boronic acid;3-Chloro-4-(N, N-dimethylcarbamoyl)phenylboronic acid | 3-chloro-4-(dimethylcarbamoyl)phenylboronic acid | 3-chloro-4-(dimethyl-carbamoyl)phenylboronic acid | 3-CHLORO-4-(DIMETHYLCARBAMOYL)BENZENEBORONIC A

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504770257
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770257
• Sonrisas canónicas: B(C1=CC(=C(C=C1)C(=O)N(C)C)Cl)(O)O
• IUPAC Name: [3-chloro-4-(dimethylcarbamoyl)phenyl]boronic acid
• InChIKey: FRYXYHGYFIBOQR-UHFFFAOYSA-N
• INCHI: 1S/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
• Isómeros SMILES: B(C1=CC(=C(C=C1)C(=O)N(C)C)Cl)(O)O
• Peso molecular: 227.5
• Reaxy-Rn: 18338329
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18338329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase 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
• Clase: 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: Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Boronic acids Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Boronic acid derivative - Boronic acid - Carboxamide group - Organic metalloid salt - Carboxylic acid derivative - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 126-132°C
• Peso molecular: 227.450 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.052 Da
• Monoisotopic Mass: 227.052 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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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