3-Bromo-4-nitrobenzonitrile - ≥96% , CAS No.102000-73-7

CAS: 102000-73-7 Cat. No.: B586157 Summenformel: C₇H₃BrN₂O₂ Molekulargewicht: 227.01

GRADE & PURITY ≥96%

Synonyms

SB30218 | CEA00073 | FT-0719999 | DTXSID70593535 | RNDBDEZITHKFEU-UHFFFAOYSA-N | Benzonitrile, 3-bromo-4-nitro- | SCHEMBL1511983 | E74261 | BS-53070 | MFCD09701201 | 3-Bromo-4-nitrobenzonitrile | 3-BROMO-4-NITRO-BENZONITRILE | SY345937

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyme

SB30218 | CEA00073 | FT-0719999 | DTXSID70593535 | RNDBDEZITHKFEU-UHFFFAOYSA-N | Benzonitrile, 3-bromo-4-nitro- | SCHEMBL1511983 | E74261 | BS-53070 | MFCD09701201 | 3-Bromo-4-nitrobenzonitrile | 3-BROMO-4-NITRO-BENZONITRILE | SY345937

Spezifikationen & Reinheit

≥96%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

528758859

Kanonisches Lächeln

C1=CC(=C(C=C1C#N)Br)[N+](=O)[O-]

IUPAC Name

3-bromo-4-nitrobenzonitrile

InChIKey

RNDBDEZITHKFEU-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

C1=CC(=C(C=C1C#N)Br)[N+](=O)[O-]

Molekulargewicht

227.01

Reaxy-Rn

2577735

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2577735&ln=

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

• 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