3-Bromo-4-methylbenzonitrile - ≥97% , CAS No.42872-74-2

CAS: 42872-74-2 Cat. No.: B120889 Molecular Weight: 196.04 EC Number: 629-270-3

GRADE & PURITY ≥97%

Synonyms

SY013763 | VXUMRYMTYKDWMO-UHFFFAOYSA-N | J-511940 | STR08064 | Bromo - p - tolunitrile | bromo-p-toluonitrile | Benzonitrile,3-bromo-4-methyl- | 3-Bromo-4-methylbenzonitrile | 3-bromo-4-methyl-benzonitrile | AKOS005255307 | bromo p tolunitrile | 3-Bromo-4

Storage

Room temperature

Shipped In

Normal

Overview

application：

Used as pharmaceutical intermediate.

Specifications

Synonyms

SY013763 | VXUMRYMTYKDWMO-UHFFFAOYSA-N | J-511940 | STR08064 | Bromo - p - tolunitrile | bromo-p-toluonitrile | Benzonitrile, 3-bromo-4-methyl- | 3-Bromo-4-methylbenzonitrile | 3-bromo-4-methyl-benzonitrile | AKOS005255307 | bromo p tolunitrile | 3-Bromo-4

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198572
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198572
• Canonical Smiles: CC1=C(C=C(C=C1)C#N)Br
• IUPAC Name: 3-bromo-4-methylbenzonitrile
• InChIKey: VXUMRYMTYKDWMO-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)C#N)Br
• WGK Germany: 3
• Molecular Weight: 196.04
• Reaxy-Rn: 3088437
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3088437&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: Toluenes Bromobenzenes Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Flash Point(°F): >230 °F
• Flash Point(°C): >110°(230°F)
• Melt Point(°C): 39-43°C
• Molecular Weight: 196.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 158.000
• 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. Beibei Zhao, Xinfang Liu, Zheng Cheng, Xu Liu, Xiaoyu Zhang, Xun Feng.  (2023)  Smartphone-integrated paper-based sensing platform for the visualization and quantitative detection of pymetrozine.  FOOD CHEMISTRY,      [PMID:38157705] [10.1016/j.foodchem.2023.138269]