5-Bromo-4-chloroindoxyl 1,3-diacetate - ≥97% , CAS No.3030-06-6

CAS: 3030-06-6 Cat. No.: B124821 Peso molecular: 330.57 Beilstein Registry Number: 270885 Número EC: 221-200-6

GRADE & PURITY ≥97%

Synonyms

A22338 | 5-Bromo-4-chloro-indoxyl-1,3-diacetate;Acetic acid-(1-acetyl-5-bromo-4-chloro-1H-indol-3-yl) ester | C12H9BrClNO3 | DSHQTSIXXYZXGR-UHFFFAOYSA-N | 5-Bromo-4-chloro-indoxyl-1,3-diacetate | 5-Bromo-4-chloroindolyl 1,3-diacetate | 5-Bromo-4-chloroind

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

5-Bromo-4-chloroindoxyl 1,3-diacetate was used as starting reagent in the synthesis of 5,5′-dibromo-4,4′-dichloroindigo

Specifications

Sinónimos

A22338 | 5-Bromo-4-chloro-indoxyl-1, 3-diacetate;Acetic acid-(1-acetyl-5-bromo-4-chloro-1H-indol-3-yl) ester | C12H9BrClNO3 | DSHQTSIXXYZXGR-UHFFFAOYSA-N | 5-Bromo-4-chloro-indoxyl-1, 3-diacetate | 5-Bromo-4-chloroindolyl 1, 3-diacetate | 5-Bromo-4-chloroind

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488185263
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185263
• Sonrisas canónicas: CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C
• IUPAC Name: (1-acetyl-5-bromo-4-chloroindol-3-yl) acetate
• InChIKey: DSHQTSIXXYZXGR-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
• Isómeros SMILES: CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C
• WGK Alemania: 3
• Peso molecular: 330.57
• Beilstein: 270885
• Reaxy-Rn: 270885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=270885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Aryl bromides Aryl chlorides Benzenoids Acetamides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Acetamide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

• Sensibilidad: Heat Sensitive
• Punto de fusión (°C): 165-166°C
• Peso molecular: 330.560 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.945 Da
• Monoisotopic Mass: 328.945 Da
• Topological Polar Surface Area: 48.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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