4'-Bromo-2'-fluoroacetanilide - ≥98% , CAS No.326-66-9

CAS: 326-66-9 Cat. No.: B152727 Formula: C₈H₇BrFNO Peso molecolare: 232.05 Numero EC: 206-314-6

GRADE & PURITY ≥98%

Synonyms

FT-0617767 | SCHEMBL3472841 | InChI=1/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12 | STL482893 | AC-15661 | AS-9192 | N-(4-Bromo-2-fluorophenyl)acetamide | N-(4-Bromo-2-fluoro-phenyl)-acetamide | N-(4-Bromo-2-fluorophenyl)acetamide # | 4 inv

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

FT-0617767 | SCHEMBL3472841 | InChI=1/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12 | STL482893 | AC-15661 | AS-9192 | N-(4-Bromo-2-fluorophenyl)acetamide | N-(4-Bromo-2-fluoro-phenyl)-acetamide | N-(4-Bromo-2-fluorophenyl)acetamide # | 4 inv

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

508809129

Sorrisi canonici

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

IUPAC Name

N-(4-bromo-2-fluorophenyl)acetamide

InChIKey

BCYGKMDWQBWUSC-UHFFFAOYSA-N

INCHI

1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)

Isomeri SMILES

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

Peso molecolare

232.05

Reaxy-Rn

3250459

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3250459&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: P-haloacetanilides N-acetylarylamines Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - P-haloacetanilide - N-acetylarylamine - N-arylamide - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organobromide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 155-158℃
• Peso molecolare: 232.050 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 230.97 Da
• Monoisotopic Mass: 230.97 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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