4'-Chloro-3'-nitroacetophenone - ≥98% , CAS No.5465-65-6

CAS: 5465-65-6 Cat. No.: C122008 분자식: ClC₆H₃(NO₂)COCH₃ 분자량: 199.59 Beilstein Registry Number: 1640627 EC 번호: 226-769-4

GRADE & PURITY ≥98%

Synonyms

1-(4-Chloro-3-nitrophenyl)ethanone | 3'-NITRO-4'-CHLOROACETOPHENONE | 3-nitro-4-chloroacetophenone | I12068 | Q27279151 | DTXSID1032488 | N'-(t-Butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine | SY018284 | 4//'-Chloro-3//'-nitroacetophenone | Y

Storage

Room temperature

Shipped In

Normal

개요

General description：

4′-Chloro-3′-nitroacetophenone is the intermediate formed during the synthesis of 4-chloro-3-nitrostyrene. It participates in deamination reaction of 4-chloro-5- and -3-nitro-2-aminoacetophanones.

application：

4′-Chloro-3′-nitroacetophenone was used to prepare starting reagent for the synthesis of 6- and 7-acetyl-3-methyl-2-quinoxalinecarboxamide1,4-dioxides.

Specifications

동의어

1-(4-Chloro-3-nitrophenyl)ethanone | 3'-NITRO-4'-CHLOROACETOPHENONE | 3-nitro-4-chloroacetophenone | I12068 | Q27279151 | DTXSID1032488 | N'-(t-Butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine | SY018284 | 4//'-Chloro-3//'-nitroacetophenone | Y

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504755387
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755387
• 정식 스마일: CC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: 1-(4-chloro-3-nitrophenyl)ethanone
• InChIKey: YEVPHFIFGUWSMG-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
• 이성체 SMILES: CC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
• WGK 독일: 3
• 분자량: 199.59
• Beilstein: 1640627
• Reaxy-Rn: 1640627
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1640627&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

화학 및 물리적 특성

• 녹는점(°C): 99°C
• 분자량: 199.590 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.004 Da
• Monoisotopic Mass: 199.004 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 5465-65-6, the molecular formula is C8H6ClNO3, and the molecular weight is 199.59 g/mol. InChIKey YEVPHFIFGUWSMG-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.