5-Bromo-N-methyl-2-nitroaniline - ≥97% , CAS No.302800-13-1

CAS: 302800-13-1 Cat. No.: B176054 Molecular Weight: 231.049 EC Number: 999-233-7

GRADE & PURITY ≥97%

Synonyms

SCHEMBL626410 | (5-Bromo-2-nitro-phenyl)-methyl-amine | SY042216 | DTXSID30442474 | A820292 | 5-Bromo-N-methyl-2-nitrobenzenamine | 5-BROMO-N-METHYL-2-NITRO-BENZENAMINE | FTVGSRGPTYFWRQ-UHFFFAOYSA-N | MFCD09862513 | Benzenamine, 5-bromo-N-methyl-2-nitro-

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

SCHEMBL626410 | (5-Bromo-2-nitro-phenyl)-methyl-amine | SY042216 | DTXSID30442474 | A820292 | 5-Bromo-N-methyl-2-nitrobenzenamine | 5-BROMO-N-METHYL-2-NITRO-BENZENAMINE | FTVGSRGPTYFWRQ-UHFFFAOYSA-N | MFCD09862513 | Benzenamine, 5-bromo-N-methyl-2-nitro-

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196742
• Canonical Smiles: CNC1=C(C=CC(=C1)Br)[N+](=O)[O-]
• IUPAC Name: 5-bromo-N-methyl-2-nitroaniline
• InChIKey: FTVGSRGPTYFWRQ-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,1H3
• Isomeric SMILES: CNC1=C(C=CC(=C1)Br)[N+](=O)[O-]
• Molecular Weight: 231.049
• Reaxy-Rn: 3530533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3530533&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: Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic salt - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 231.050 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.969 Da
• Monoisotopic Mass: 229.969 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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