2-(4-Bromophenyl)-N-methylacetamide - ≥96% , CAS No.7713-76-0

CAS: 7713-76-0 Cat. No.: B186533 Formula: C₉H₁₀BrNO Molecular Weight: 228.1

GRADE & PURITY ≥96%

Synonyms

SB80041 | Cambridge id 6230715 | AS-42588 | SCHEMBL3324450 | 4-bromophenyl-N-methyl acetamide | AM87193 | DTXSID30357074 | 2-(4-bromophenyl)-N-methylacetamide | A865354 | AKOS000646683 | STL260799 | MFCD02577126 | JCDMVJNUNZEZNE-UHFFFAOYSA-N | EN300-73611

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SB80041 | Cambridge id 6230715 | AS-42588 | SCHEMBL3324450 | 4-bromophenyl-N-methyl acetamide | AM87193 | DTXSID30357074 | 2-(4-bromophenyl)-N-methylacetamide | A865354 | AKOS000646683 | STL260799 | MFCD02577126 | JCDMVJNUNZEZNE-UHFFFAOYSA-N | EN300-73611

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Canonical Smiles

CNC(=O)CC1=CC=C(C=C1)Br

IUPAC Name

2-(4-bromophenyl)-N-methylacetamide

InChIKey

JCDMVJNUNZEZNE-UHFFFAOYSA-N

INCHI

1S/C9H10BrNO/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H,11,12)

Isomeric SMILES

CNC(=O)CC1=CC=C(C=C1)Br

Molecular Weight

228.1

Reaxy-Rn

2613991

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613991&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Bromobenzenes Aryl bromides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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

Chemical and Physical Properties

• Molecular Weight: 228.090 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 226.995 Da
• Monoisotopic Mass: 226.995 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• 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

Frequently Asked Questions

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.

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 7713-76-0, the molecular formula is C9H10BrNO, and the molecular weight is 228.1 g/mol. InChIKey JCDMVJNUNZEZNE-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.