2-Bromobenzonitrile - ≥99% , CAS No.2042-37-7

CAS: 2042-37-7 Cat. No.: B113773 Molecular Weight: 182.02 Beilstein Registry Number: 2042185 EC Number: 218-045-1

GRADE & PURITY ≥99%

Synonyms

Z57899728 | DTXSID50174366 | Benzonitrile, o-bromo- | B1369 | Benzonitrile, 2-bromo- | PS-4959 | W-107622 | 2-CYANO-1-BROMOBENZENE | STL168043 | BB 0268023 | STR06628 | 1-Bromo-2-cyanobenzene | NSC59730 | NSC-59730 | EN300-49152 | o-Bromobenzonitrile | 1-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z57899728 | DTXSID50174366 | Benzonitrile, o-bromo- | B1369 | Benzonitrile, 2-bromo- | PS-4959 | W-107622 | 2-CYANO-1-BROMOBENZENE | STL168043 | BB 0268023 | STR06628 | 1-Bromo-2-cyanobenzene | NSC59730 | NSC-59730 | EN300-49152 | o-Bromobenzonitrile | 1-

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182224
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182224
• Canonical Smiles: C1=CC=C(C(=C1)C#N)Br
• IUPAC Name: 2-bromobenzonitrile
• InChIKey: AFMPMSCZPVNPEM-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
• Isomeric SMILES: C1=CC=C(C(=C1)C#N)Br
• WGK Germany: 2
• RTECS: DI2459750
• UN Number: 2811
• Molecular Weight: 182.02
• Beilstein: 2042185
• Reaxy-Rn: 2042185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042185&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 251-253°C
• Melt Point(°C): 53-56°C
• Molecular Weight: 182.020 g/mol
• XLogP3: 2.100
• 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: 135.000
• 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

References

1. Kaitao Zhang, Minggui Shen, He Liu, Shibin Shang, Dan Wang, Henrikki Liimatainen.  (2018)  Facile synthesis of palladium and gold nanoparticles by using dialdehyde nanocellulose as template and reducing agent.  CARBOHYDRATE POLYMERS,      [PMID:29455970] [10.1016/j.carbpol.2018.01.048]

2. Zhi-Li Fang, Sheng-Run Zheng, Jing-Bo Tan, Song-Liang Cai, Jun Fan, Xia Yan, Wei-Guang Zhang.  (2013)  Tubular metal–organic framework-based capillary gas chromatography column for separation of alkanes and aromatic positional isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23473507] [10.1016/j.chroma.2013.02.024]