2-Bromobenzamide - ≥98%(HPLC) , CAS No.4001-73-4

CAS: 4001-73-4 Cat. No.: B152337 Fórmula: C₇H₆BrNO Peso molecular: 200.04 Beilstein Registry Number: 9348 Número CE: 223-650-9

GRAU & PUREZA ≥98%(HPLC)

Synonyms

Dipivalyl epinephrine hydrochloride|bromobenzamide|S-((6-Chloro-2-oxooxazolo[4,5-b]pyridin-3(2H)-yl)methyl) O,O-dimethyl phosphorothioate|LD 335|o-Bromobenzamide|2-Bromobenzamide|UPCMLD00WSHK-009:001|Benzamide, 2-bromo-|2-Carbamoyl-1-bromobenzene|Dojin PM|UPCMLD00WSHK-009:002|Benzamide, o-bromo-

Storage

Room temperature

Shipped In

Normal

Visão geral

2-Bromobenzamide has been used in:microwave assisted one-pot synthesis of substituted 3-(phenylmethylene)isoindolin-1-ones;palladium-catalyzed synthesis of phenanthridinones;synthesis of new water-soluble iminophosphorane ligand.

Especificações

Sinónimos

Dipivalyl epinephrine hydrochloride | bromobenzamide | S-((6-Chloro-2-oxooxazolo[4,5-b]pyridin-3(2H)-yl)methyl) O,O-dimethyl phosphorothioate | LD 335 | o-Bromobenzamide | 2-Bromobenzamide | UPCMLD00WSHK-009:001 | Benzamide, 2-bromo- | 2-Carbamoyl-1-bromobenzene | Dojin PM | UPCMLD00WSHK-009:002 | Benzamide, o-bromo-

Especificações e pureza

≥98%(HPLC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

504755198

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755198

Sorrisos canónicos

C1=CC=C(C(=C1)C(=O)N)Br

IUPAC Name

2-bromobenzamide

InChIKey

NHNAEZDWNCRWRW-UHFFFAOYSA-N

INCHI

1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)

SMILES isoméricas

C1=CC=C(C(=C1)C(=O)N)Br

WGK Alemanha

3

Peso molecular

200.04

Beilstein

9348

Reaxy-Rn

2245289

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2245289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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 Bromobenzenes Aryl bromides Vinylogous halides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water.
• Ponto de fusão (°C): 158-162 °C
• Peso molecular: 200.030 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 198.963 Da
• Monoisotopic Mass: 198.963 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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