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

CAS: 4001-73-4 Cat. No.: B152337 Formule: C₇H₆BrNO Poids moléculaire: 200.04 Beilstein Registry Number: 9348 Numéro CE: 223-650-9

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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.

Spécifications

Synonymes

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-

Spécifications et pureté

≥98%(HPLC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

504755198

Pubchem Sid Url

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

Sourires canoniques

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)

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water.
• Point de fusion (°C): 158-162 °C
• Poids moléculaire: 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