3-Chloroperoxybenzoic acid(MCPBA) - ≥85% , CAS No.937-14-4

CAS: 937-14-4 Cat. No.: C106492 Fórmula: C₇H₅ClO₃ Peso molecular: 172.57 Beilstein Registry Number: 608317 Número CE: 213-322-3

GRAU & PUREZA ≥85%

Synonyms

M-Chloroperoxybenzoic acid | 3-Chloroperbenzoic acid | MCPBA | BRN 0608317 | NSC 97094 | UNII-G203D4H1RB | CCRIS 639 | NSC-97094 | MFCD00002127 | CHEBI:52091 | G203D4H1RB

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Visão geral

3-Chloroperbenzoic acid is a strong oxidizing agent mainly used for the epoxidation of alkenes and also in the Baeyer-Villiger oxidation of ketones to esters.

Especificações

Sinónimos

M-Chloroperoxybenzoic acid | 3-Chloroperbenzoic acid | MCPBA | BRN 0608317 | NSC 97094 | UNII-G203D4H1RB | CCRIS 639 | NSC-97094 | MFCD00002127 | CHEBI:52091 | G203D4H1RB

Especificações e pureza

≥85%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice,FedEx DG Service

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥85%

Nomes e identificadores

Pubchem Sid

508808922

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808922

Sorrisos canónicos

C1=CC(=CC(=C1)Cl)C(=O)OO

IUPAC Name

3-chlorobenzenecarboperoxoic acid

InChIKey

NHQDETIJWKXCTC-UHFFFAOYSA-N

INCHI

1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H

SMILES isoméricas

C1=CC(=CC(=C1)Cl)C(=O)OO

WGK Alemanha

3

Número UN

3106

Peso molecular

172.57

Beilstein

608317

Reaxy-Rn

608317

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608317&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 3-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: 3-halobenzoic acids and derivatives
• Alternative Parents: Peroxybenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Peroxycarboxylic acids Organic hydroperoxides Carboxylic acid salts Peroxols Monocarboxylic acids and derivatives Organochlorides Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Peroxybenzoate - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Peroxycarboxylic acid or derivatives - Peroxycarboxylic acid - Carboxylic acid salt - Hydroperoxide - Monocarboxylic acid or derivatives - Peroxol - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• External Descriptors: monochlorobenzenes - peroxy acid

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

• Sensibilidade: Heat sensitive
• Ponto de fusão (°C): 69-71°C
• Peso molecular: 172.560 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 171.993 Da
• Monoisotopic Mass: 171.993 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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