2-Bromo-3′-nitroacetophenone - ≥97%(GC) , CAS No.2227-64-7

CAS: 2227-64-7 Cat. No.: B138517 분자식: O₂NC₆H₄COCH₂Br 분자량: 244.04 Beilstein Registry Number: 7(4)661 EC 번호: 218-764-0

GRADE & PURITY ≥97%(GC)

Synonyms

AB01442 | STK208452 | 1-methyl-3,1-benzoxazine-2,4-dione | SCHEMBL73675 | m-nitrophenacylbromide | AKOS000210549 | a-Bromo-3-nitroacetophenone | 2-amino-3-sulfanylpropanoic acid hydrochloride | W-107487 | Acetophenone, 2-bromo-3'-nitro- | 3-Nitrophenacyl

Storage

Room temperature

Shipped In

Normal

개요

Debromination of 2-bromo-3′-nitroacetophenone in various solvents has been reported.
Used to prepare 2-bromo-3′-nitroacetophenone and 2-hydroxy-ethyl-1-[(3-nitro-phenyl)-2-oxoethyl]-piperidinium bromide.

Specifications

동의어

AB01442 | STK208452 | 1-methyl-3,1-benzoxazine-2,4-dione | SCHEMBL73675 | m-nitrophenacylbromide | AKOS000210549 | a-Bromo-3-nitroacetophenone | 2-amino-3-sulfanylpropanoic acid hydrochloride | W-107487 | Acetophenone, 2-bromo-3'-nitro- | 3-Nitrophenacyl

사양 및 순도

≥97%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥97%(GC)

이름과 식별자

• Pubchem Sid: 488185056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185056
• 정식 스마일: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CBr
• IUPAC Name: 2-bromo-1-(3-nitrophenyl)ethanone
• InChIKey: GZHPNIQBPGUSSX-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
• 이성체 SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CBr
• WGK 독일: 3
• 분자량: 244.04
• Beilstein: 7(4)661
• Reaxy-Rn: 610594
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=610594&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 Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Alkyl halide - 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

• 용해성: Soluble in Methanol
• 녹는점(°C): 94 °C
• 분자량: 244.040 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.953 Da
• Monoisotopic Mass: 242.953 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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

How is this product shipped?

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

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

This product is supplied at ≥97% 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.

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

The CAS Number is 2227-64-7, the molecular formula is C8H6BrNO3, and the molecular weight is 244.04 g/mol. InChIKey GZHPNIQBPGUSSX-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.