1-Bromo-4-fluorobenzene - ≥98% , CAS No.460-00-4

CAS: 460-00-4 Cat. No.: B107758 Molecular Weight: 175 Beilstein Registry Number: 774102 EC Number: 207-300-2

GRADE & PURITY ≥98%

Synonyms

AM10649 | 1-Fluoro-4-bromobenzene | 4-bromo-1-fluorobenzene | A7ZH69I3KH | 4-Fluorobromobenzene;p-Bromofluorobenzene;4-Bromofluorobenzene | p-Fluorobromobenzene | FT-0617889 | EN300-20498 | Q18049954 | J-514816 | P-BROMOPHENYL FLUORIDE | NCGC00258930-01 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AM10649 | 1-Fluoro-4-bromobenzene | 4-bromo-1-fluorobenzene | A7ZH69I3KH | 4-Fluorobromobenzene;p-Bromofluorobenzene;4-Bromofluorobenzene | p-Fluorobromobenzene | FT-0617889 | EN300-20498 | Q18049954 | J-514816 | P-BROMOPHENYL FLUORIDE | NCGC00258930-01 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181069
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181069
• Canonical Smiles: C1=CC(=CC=C1F)Br
• IUPAC Name: 1-bromo-4-fluorobenzene
• InChIKey: AITNMTXHTIIIBB-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1F)Br
• WGK Germany: 1
• RTECS: CY9033750
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 175
• Beilstein: 774102
• Reaxy-Rn: 774102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774102&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aryl fluorides Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Bromobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water(0.14g/L).
• Refractive Index: 1.527
• Flash Point(°F): 127.4 °F
• Flash Point(°C): 56°C
• Boil Point(°C): 150°C
• Melt Point(°C): -16°C
• Molecular Weight: 175.000 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.948 Da
• Monoisotopic Mass: 173.948 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• 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

References

1. Ma Ge, Xiao Han, Wei Xinming, Xiao Anshan, Sun Xiaoying, Gao Xiang.  (2022)  Source and composition analysis of petroleum hydrocarbons in the refinery circulating water.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  30  (9): (24470-24478).  [PMID:36342606] [10.1007/s11356-022-23922-9]

2. Xing-Ying Zheng, Tao Li, Hua-Wen Cai, Xin-Hui Wang, Xiao-Li Sun, Wen-Ming Wan.  (2024)  Polymerization-induced emission of borinic acid towards stimuli-responsive luminescent polymers.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.126996]