3-Chloro-2-butanone - ≥96% , CAS No.4091-39-8

CAS: 4091-39-8 Cat. No.: C136316 Fórmula: C₄H₇ClO Peso molecular: 106.55 Beilstein Registry Number: 1669 Número CE: 223-834-9

GRADE & PURITY ≥96%

Synonyms

F0001-1156 | DTXSID00863319 | 1-Chloroethyl methyl ketone | BBL027312 | AKOS000121549 | ?3-Chloro-2-butanone | Q1762235 | (+/-)-3-Chloro-2-butanone | EC 223-834-9 | 3-Chloro-2-butanone, produced by Wacker Chemie AG, Burghausen, Germany, >=96.0% (GC) | 2-B

Storage

Argon charged,Room temperature

Shipped In

Normal

Visão geral

3-Chloro-2-butanone reacts with 1,4-dianion of acetophenone N-ethoxycarbonylhydrazone to yield pyrazoline derivatives.
3-Chloro-2-butanone was used in production of chiral alcohols from acetophenone derivatives, β-ketoesters and N-Boc-3-pyrrolidinone by recombinant E. coli cells. It was used in the synthesis of carbene precursor, 3-aryl-4,5-dimethylthiazolium chloride.

Specifications

Sinónimos

F0001-1156 | DTXSID00863319 | 1-Chloroethyl methyl ketone | BBL027312 | AKOS000121549 | ?3-Chloro-2-butanone | Q1762235 | (+/-)-3-Chloro-2-butanone | EC 223-834-9 | 3-Chloro-2-butanone, produced by Wacker Chemie AG, Burghausen, Germany, >=96.0% (GC) | 2-B

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

• Pubchem Sid: 488182582
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182582
• Sorrisos canónicos: CC(C(=O)C)Cl
• IUPAC Name: 3-chlorobutan-2-one
• InChIKey: OIMRLHCSLQUXLL-UHFFFAOYSA-N
• INCHI: 1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3
• SMILES isoméricas: CC(C(=O)C)Cl
• WGK Alemanha: 3
• RTECS: EL7062000
• Número UN: 1224
• Grupo de embalagem: III
• Peso molecular: 106.55
• Beilstein: 1669
• Reaxy-Rn: 385637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385637&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones
            • Level7 Alpha-chloroketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Alpha-haloketones
• Direct Parent: Alpha-chloroketones
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
• 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

Propriedades químicas e físicas

• Sensibilidade: air sensitive，heat sensitive
• Índice de refração: 1.421
• Ponto de inflamação (°F): 82.4 °F
• Ponto de inflamação (°C): 23°C
• Ponto de ebulição (°C): 114-117°C
• Ponto de fusão (°C): <-60℃
• Peso molecular: 106.550 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 106.019 Da
• Monoisotopic Mass: 106.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 60.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4091-39-8, the molecular formula is C4H7ClO, and the molecular weight is 106.55 g/mol. InChIKey OIMRLHCSLQUXLL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.