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

CAS: 102000-73-7 Cat. No.: B586157 Formula: C₇H₃BrN₂O₂ Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥96%

Nomi e identificatori

• Pubchem Sid: 528758859
• Sorrisi canonici: 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
• Isomeri SMILES: C1=CC(=C(C=C1C#N)Br)[N+](=O)[O-]
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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