4-Bromobenzonitrile - ≥97%(GC) , CAS No.623-00-7

CAS: 623-00-7 Cat. No.: B152383 Summenformel: C₇H₄BrN Molekulargewicht: 182.02 Beilstein Registry Number: 2041520 EG-Nummer: 210-764-9

GRADE & PURITY ≥97%(GC)

Synonyms

4-(bromo)benzonitrile | AI3-00488 | NSC 3978 | Q63408716 | Z55928801 | PB43177 | DTXSID60211352 | AH-034/32461003 | B1426 | Benzonitrile, 4-bromo- | 4-cyano-bromobenzene | 32L8XG37J4 | 4-bromanylbenzenecarbonitrile | W-105018 | 4-Bromobenzoic acid nitrile

Storage

Room temperature

Shipped In

Normal

Übersicht

4-Bromobenzonitrile has been used in the synthesis of 4-iodobenzonitrile via photo-induced aromatic Finkelstein iodination reaction.It can also be used as an aryl halide test compound in developing greener reaction conditions for Suzuki cross-coupling between aryl halides and phenyl boronic acid.

Specifications

Synonyme

4-(bromo)benzonitrile | AI3-00488 | NSC 3978 | Q63408716 | Z55928801 | PB43177 | DTXSID60211352 | AH-034/32461003 | B1426 | Benzonitrile, 4-bromo- | 4-cyano-bromobenzene | 32L8XG37J4 | 4-bromanylbenzenecarbonitrile | W-105018 | 4-Bromobenzoic acid nitrile

Spezifikationen & Reinheit

≥97%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%(GC)

Namen und Kennungen

• Pubchem Sid: 488181569
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181569
• Kanonisches Lächeln: C1=CC(=CC=C1C#N)Br
• IUPAC Name: 4-bromobenzonitrile
• InChIKey: HQSCPPCMBMFJJN-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• Isomere SMILES: C1=CC(=CC=C1C#N)Br
• WGK Deutschland: 2
• RTECS: DI2460000
• Molekulargewicht: 182.02
• Beilstein: 2041520
• Reaxy-Rn: 2041518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Very slightly soluble in water(0.2g/L). Soluble in alcohol and ether.
• Flammpunkt (°F): 266°F
• Flammpunkt (°C): 130°C
• Siedepunkt (°C): 235-237 °C
• Schmelzpunkt (°C): 110-115 °C
• Molekulargewicht: 182.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 180.953 Da
• Monoisotopic Mass: 180.953 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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

Referenzen

1. Xueliang Li, Ming Zhang, Yue Wang, Xiaolei Wang, Hao Ma, Peng Li, Wei Song, Xiao Xia Han, Bing Zhao.  (2017)  Direct detection of fluoride ions in aquatic samples by surface-enhanced Raman scattering.  TALANTA,      [PMID:29136913] [10.1016/j.talanta.2017.08.101]

2. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun.  (2025)  Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c00668]

3. Ganchang Lei, Jiayin Wang, Xinhui Liu, Shiping Wang, Lijuan Shen, Shijing Liang, Yingying Zhan, Lilong Jiang.  (2025)  Atom-Economical Insertion of Hydrogen and Sulfur into Carbon-Nitrogen Triple Bonds Using H2S via Synergistic C-N Sites.  EES Catalysis,      [PMID:] [10.1039/D5EY00110B]