ácido 3-cloro-4-(N-isopropilcarbamoil)fenilborónico (contiene cantidades variables de anhídrido) - ≥98% , CAS No.850589-41-2

CAS: 850589-41-2 Cat. No.: C187069 Peso molecular: 241.5 Número EC: 813-456-8

GRADE & PURITY ≥98%

Synonyms

MFCD07363768 | 3-CHLORO-4-(ISOPROPYLCARBAMOYL)BENZENEBORONIC ACID | 3-Chloro-4-(N-isopropylcarbamoyl)phenylboronic acid | SCHEMBL4047592 | BS-24211 | (3-Chloro-4-(isopropylcarbamoyl)phenyl)boronic acid | (3-Chloro-4-(isopropylcarbamoyl)-phenyl)boronic aci

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

MFCD07363768 | 3-CHLORO-4-(ISOPROPYLCARBAMOYL)BENZENEBORONIC ACID | 3-Chloro-4-(N-isopropylcarbamoyl)phenylboronic acid | SCHEMBL4047592 | BS-24211 | (3-Chloro-4-(isopropylcarbamoyl)phenyl)boronic acid | (3-Chloro-4-(isopropylcarbamoyl)-phenyl)boronic aci

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200957
• Sonrisas canónicas: B(C1=CC(=C(C=C1)C(=O)NC(C)C)Cl)(O)O
• IUPAC Name: [3-chloro-4-(propan-2-ylcarbamoyl)phenyl]boronic acid
• InChIKey: PYRWTKHEGQSOAR-UHFFFAOYSA-N
• INCHI: 1S/C10H13BClNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
• Isómeros SMILES: B(C1=CC(=C(C=C1)C(=O)NC(C)C)Cl)(O)O
• Peso molecular: 241.5
• Reaxy-Rn: 38015138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38015138&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 Secondary carboxylic acid amides Boronic acids Organic metalloid salts 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 - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - 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): 184-190 ℃
• Peso molecular: 241.480 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.068 Da
• Monoisotopic Mass: 241.068 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 250.000
• 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