3′-Bromo-4′-fluoroacetophenone - ≥97% , CAS No.1007-15-4

CAS: 1007-15-4 Cat. No.: B122006 Formula: BrC₆H₃(F)COCH₃ Molecular Weight: 217.04 EC Number: 213-750-0

GRADE & PURITY ≥97%

Synonyms

3/'-Bromo-4/'-fluoroacetophenone | Tertrochrome Blue B | 1-(4-fluoro-3-bromo-phenyl)-ethanone | 3 inverted exclamation mark -Bromo-4 inverted exclamation mark -fluoroacetophenone | C.I. Acid Red 88, monosodium salt | 1-(3-Bromo-4-fluorophenyl)ethan-1-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3/'-Bromo-4/'-fluoroacetophenone | Tertrochrome Blue B | 1-(4-fluoro-3-bromo-phenyl)-ethanone | 3 inverted exclamation mark -Bromo-4 inverted exclamation mark -fluoroacetophenone | C.I. Acid Red 88, monosodium salt | 1-(3-Bromo-4-fluorophenyl)ethan-1-one

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

504754543

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754543

Canonical Smiles

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

IUPAC Name

1-(3-bromo-4-fluorophenyl)ethanone

InChIKey

SZDWTGAORQQQGY-UHFFFAOYSA-N

INCHI

1S/C8H6BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3

Isomeric SMILES

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

WGK Germany

3

Molecular Weight

217.04

Reaxy-Rn

3088698

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3088698&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydrocarbon derivative - Organic oxide - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110℃(230°F)
• Boil Point(°C): 240°C
• Melt Point(°C): 56°C
• Molecular Weight: 217.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 215.959 Da
• Monoisotopic Mass: 215.959 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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