GRADE & PURITY ≥98%

Synonyms

CBMicro_007093 | NSC 8890 | SY046585 | (2-Amino-5-bromophenyl)(2-fluorophenyl)methanone # | 2-Amino-5-bromo-2 inverted exclamation mark -fluorobenzophenone | amino-5-bromo-2'-fluoro benzophenone | SMSF0012134 | SR-01000225959-1 | 1-bromo-butan-2-one | Pyr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CBMicro_007093 | NSC 8890 | SY046585 | (2-Amino-5-bromophenyl)(2-fluorophenyl)methanone # | 2-Amino-5-bromo-2 inverted exclamation mark -fluorobenzophenone | amino-5-bromo-2'-fluoro benzophenone | SMSF0012134 | SR-01000225959-1 | 1-bromo-butan-2-one | Pyr

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184822
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Br)N)F
• IUPAC Name: (2-amino-5-bromophenyl)-(2-fluorophenyl)methanone
• InChIKey: XCOKDXNGCQXFCV-UHFFFAOYSA-N
• INCHI: 1S/C13H9BrFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Br)N)F
• Molecular Weight: 294.12
• Reaxy-Rn: 2216152
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2216152&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Vinylogous halides Vinylogous amides Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl bromide - Vinylogous amide - Vinylogous halide - Ketone - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

• Melt Point(°C): 100-104°C
• Molecular Weight: 294.120 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 292.985 Da
• Monoisotopic Mass: 292.985 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 287.000
• 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