1-Acetoxy-3-chloroacetone - ≥95%(GC) , CAS No.40235-68-5

CAS: 40235-68-5 Cat. No.: A135505 분자식: C₅H₇ClO₃ 분자량: 150.56 Beilstein Registry Number: 2(1)72 EC 번호: 672-749-7

GRADE & PURITY ≥95%(GC)

Synonyms

ACETIC ACID, CHLOROACETYLMETHYL ESTER | FT-0692106 | A873411 | SCHEMBL197897 | 1-02-00-00072 (Beilstein Handbook Reference) | 1-chloro-3-acetoxyacetone | Chlorohydroxyacetone acetate | LCMPIWIWBGHBOY-UHFFFAOYSA-N | AKOS006228400 | 3-chloro-2-oxopropylacet

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

동의어

ACETIC ACID, CHLOROACETYLMETHYL ESTER | FT-0692106 | A873411 | SCHEMBL197897 | 1-02-00-00072 (Beilstein Handbook Reference) | 1-chloro-3-acetoxyacetone | Chlorohydroxyacetone acetate | LCMPIWIWBGHBOY-UHFFFAOYSA-N | AKOS006228400 | 3-chloro-2-oxopropylacet

사양 및 순도

≥95%(GC)

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥95%(GC)

이름과 식별자

Pubchem Sid

488183304

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183304

정식 스마일

CC(=O)OCC(=O)CCl

IUPAC Name

(3-chloro-2-oxopropyl) acetate

InChIKey

LCMPIWIWBGHBOY-UHFFFAOYSA-N

INCHI

1S/C5H7ClO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3

이성체 SMILES

CC(=O)OCC(=O)CCl

RTECS

AF8600000

UN 번호

UN1760

포장 그룹

II

분자량

150.56

Beilstein

2(1)72

Reaxy-Rn

1759066

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759066&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha-acyloxy carbonyl compounds
• Direct Parent: Alpha-acyloxy ketones
• Alternative Parents: Alpha-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-acyloxy ketone - Alpha-haloketone - Alpha-chloroketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).
• 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Sensitivity to humidity
• 굴절률: 1.45
• 발화점(°C): 86 °C
• 분자량: 150.560 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 150.008 Da
• Monoisotopic Mass: 150.008 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). 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 40235-68-5, the molecular formula is C5H7ClO3, and the molecular weight is 150.56 g/mol. InChIKey LCMPIWIWBGHBOY-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.