2-Bromo-4-methylbenzonitrile - ≥97%(GC) , CAS No.42872-73-1

CAS: 42872-73-1 Cat. No.: W135911 Molecular Weight: 196.04 EC Number: 628-518-8 PubChem CID: 820802

GRADE & PURITY ≥97%(GC)

Synonyms

EN300-119264 | GS-3514 | MFCD00158968 | Benzonitrile, 2-bromo-4-methyl- | 2-bromo-4-methylbenzonitrile | 2-bromo-4-methyl-benzonitrile | AQ-344/43100001 | 4-methyl-2-bromo benzonitrile | DTXSID10356242 | FT-0651220 | SY017091 | 2-Bromo-4-methylbenzonitril

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-119264 | GS-3514 | MFCD00158968 | Benzonitrile, 2-bromo-4-methyl- | 2-bromo-4-methylbenzonitrile | 2-bromo-4-methyl-benzonitrile | AQ-344/43100001 | 4-methyl-2-bromo benzonitrile | DTXSID10356242 | FT-0651220 | SY017091 | 2-Bromo-4-methylbenzonitril

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488191561
• Canonical Smiles: CC1=CC(=C(C=C1)C#N)Br
• IUPAC Name: 2-bromo-4-methylbenzonitrile
• InChIKey: JWCMJJIZYDCGTE-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C#N)Br
• WGK Germany: 3
• PubChem CID: 820802
• Molecular Weight: 196.04

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 Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - 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

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Melt Point(°C): 50-55 °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