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

CAS: 937-14-4 Cat. No.: C106492 분자식: C₇H₅ClO₃ 분자량: 172.57 Beilstein Registry Number: 608317 EC 번호: 213-322-3

등급 & 순도 ≥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

개요

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.

사양

동의어

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

사양 및 순도

≥85%

보관 조건

Store at 2-8°C

배송

Wet ice,FedEx DG Service

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순수함

≥85%

이름과 식별자

Pubchem Sid

508808922

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

UN 번호

3106

분자량

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
    • 분류 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
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Heat sensitive
• 녹는점(°C): 69-71°C
• 분자량: 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