2'-Bromo-5'-methoxyacetanilide - ≥98% , CAS No.123027-99-6

CAS: 123027-99-6 Cat. No.: B727963 PubChem CID: 14493071

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

정식 스마일

CC(=O)NC1=C(C=CC(=C1)OC)Br

IUPAC Name

N-(2-bromo-5-methoxyphenyl)acetamide

InChIKey

LQVIAWMRGFIPFM-UHFFFAOYSA-N

INCHI

1S/C9H10BrNO2/c1-6(12)11-9-5-7(13-2)3-4-8(9)10/h3-5H,1-2H3,(H,11,12)

이성체 SMILES

CC(=O)NC1=C(C=CC(=C1)OC)Br

대체 CAS

123027-99-6

PubChem CID

14493071

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 O-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: N-acetylarylamines Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Acetamides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - Methoxyaniline - N-acetylarylamine - Anisole - Methoxybenzene - N-arylamide - Phenol ether - Phenoxy compound - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as o-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn ortho-substituted with a halogen 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

화학 및 물리적 특성

• 분자량: 244.080 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 242.989 Da
• Monoisotopic Mass: 242.989 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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.

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

The CAS Number is 123027-99-6. InChIKey LQVIAWMRGFIPFM-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.