3-Bromo-4-nitroaniline - ≥96% , CAS No.40787-96-0

CAS: 40787-96-0 Cat. No.: B184390 Molecular Weight: 217.02 EC Number: 879-303-2

GRADE & PURITY ≥96%

Synonyms

3-bromo-4-nitrobenzenamine | MFCD07783047 | BBL101011 | FT-0647715 | 4-Amino-2-bromonitrobenzene | AKOS005256193 | Benzenamine,3-bromo-4-nitro- | Benzenamine, 3-bromo-4-nitro- | PS-5375 | 3-bromo-4-nitroaniline | BCP21690 | SY013802 | 3,2,2-bromo 4-nitroa

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

3-bromo-4-nitrobenzenamine | MFCD07783047 | BBL101011 | FT-0647715 | 4-Amino-2-bromonitrobenzene | AKOS005256193 | Benzenamine, 3-bromo-4-nitro- | Benzenamine, 3-bromo-4-nitro- | PS-5375 | 3-bromo-4-nitroaniline | BCP21690 | SY013802 | 3, 2, 2-bromo 4-nitroa

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N)Br)[N+](=O)[O-]
• IUPAC Name: 3-bromo-4-nitroaniline
• InChIKey: RLAIFIDRVAAEBW-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
• Isomeric SMILES: C1=CC(=C(C=C1N)Br)[N+](=O)[O-]
• Molecular Weight: 217.02
• Reaxy-Rn: 3129353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3129353&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 217.020 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.953 Da
• Monoisotopic Mass: 215.953 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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