3-Bromo-2-methylbenzonitrile - ≥96% , CAS No.52780-15-1

CAS: 52780-15-1 Cat. No.: B184987 Summenformel: C₈H₆BrN Molekulargewicht: 196.04 EG-Nummer: 841-797-2

GRADE & PURITY ≥96%

Synonyms

GS-4394 | VJMRAGHVKBZNAF-UHFFFAOYSA-N | Z1198182363 | SY004586 | 3-Bromo-2-methylbenzonitrile, AldrichCPR | AM20061035 | J-511885 | A7709 | DTXSID20634023 | SCHEMBL1232348 | Benzonitrile, 3-bromo-2-methyl- | EN300-186828 | MFCD09025665 | FT-0682149 | 3'-b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

GS-4394 | VJMRAGHVKBZNAF-UHFFFAOYSA-N | Z1198182363 | SY004586 | 3-Bromo-2-methylbenzonitrile, AldrichCPR | AM20061035 | J-511885 | A7709 | DTXSID20634023 | SCHEMBL1232348 | Benzonitrile, 3-bromo-2-methyl- | EN300-186828 | MFCD09025665 | FT-0682149 | 3'-b

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488200327

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200327

Kanonisches Lächeln

CC1=C(C=CC=C1Br)C#N

IUPAC Name

3-bromo-2-methylbenzonitrile

InChIKey

VJMRAGHVKBZNAF-UHFFFAOYSA-N

INCHI

1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3

Isomere SMILES

CC1=C(C=CC=C1Br)C#N

Molekulargewicht

196.04

Reaxy-Rn

2574075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2574075&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: 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
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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