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

CAS: 4001-73-4 Cat. No.: B152337 分子式: C₇H₆BrNO 分子量: 200.04 Beilstein Registry Number: 9348 EC番号: 223-650-9

グレード＆純度 ≥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

概要

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.

仕様

同義語

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-

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504755198

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体SMILES

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

WGKドイツ

3

分子量

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
    • 分類 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
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble in water.
• 融点（°C）: 158-162 °C
• 分子量: 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