2-Bromo-5-nitrobenzonitrile - ≥97% , CAS No.134604-07-2

CAS: 134604-07-2 Cat. No.: W132377 Summenformel: C₇H₃BrN₂O₂ Molekulargewicht: 227.01 EG-Nummer: 640-292-2 PubChem CID: 7095423

GRADE & PURITY ≥97%

Synonyms

CK2117 | AC-907/25004603 | J-504539 | AKOS015834885 | MFCD00234249 | 1-cyano-2-bromo-5-nitrobenzene | PS-3448 | DTXSID60427754 | 2-bromo-5-nitrobenzonitrile | 2-bromo-5-nitro-benzonitrile | 2-Bromo-5-nitrobenzonitrile, 97% | 2-bromanyl-5-nitro-benzenecarb

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

CK2117 | AC-907/25004603 | J-504539 | AKOS015834885 | MFCD00234249 | 1-cyano-2-bromo-5-nitrobenzene | PS-3448 | DTXSID60427754 | 2-bromo-5-nitrobenzonitrile | 2-bromo-5-nitro-benzonitrile | 2-Bromo-5-nitrobenzonitrile, 97% | 2-bromanyl-5-nitro-benzenecarb

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

508808346

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808346

Kanonisches Lächeln

C1=CC(=C(C=C1[N+](=O)[O-])C#N)Br

IUPAC Name

2-bromo-5-nitrobenzonitrile

InChIKey

RKODNVITKISFKU-UHFFFAOYSA-N

INCHI

1S/C7H3BrN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H

Isomere SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C#N)Br

WGK Deutschland

3

PubChem CID

7095423

Molekulargewicht

227.01

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzonitriles Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzonitrile - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Cyanide - Organobromide - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Empfindlichkeit: Moisture sensitive
• Schmelzpunkt (°C): 118-120°C
• Molekulargewicht: 227.010 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 225.938 Da
• Monoisotopic Mass: 225.938 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 229.000
• 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