2-Bromo-N-(4-methoxybenzyl)-6-nitroaniline - ≥96% , CAS No.1215205-09-6

CAS: 1215205-09-6 Cat. No.: B1047534 Molecular Weight: 337.17 PubChem CID: 53216231

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CNC2=C(C=CC=C2Br)[N+](=O)[O-]
• IUPAC Name: 2-bromo-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
• InChIKey: ZJLHKMSBGUXUOU-UHFFFAOYSA-N
• INCHI: 1S/C14H13BrN2O3/c1-20-11-7-5-10(6-8-11)9-16-14-12(15)3-2-4-13(14)17(18)19/h2-8,16H,9H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CNC2=C(C=CC=C2Br)[N+](=O)[O-]
• PubChem CID: 53216231
• Molecular Weight: 337.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Phenoxy compounds 2-bromoanilines Anisoles Benzylamines Nitroaromatic compounds Methoxybenzenes Secondary alkylarylamines Alkyl aryl ethers Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrobenzene - Anisole - Phenoxy compound - Nitroaromatic compound - Benzylamine - Phenol ether - 2-bromoaniline - Aniline or substituted anilines - Methoxybenzene - Phenylalkylamine - Alkyl aryl ether - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Organopnictogen compound - Organobromide - Organic nitrogen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

• Molecular Weight: 337.170 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 336.011 Da
• Monoisotopic Mass: 336.011 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• 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