2-Bromo-4-(4-methoxyphenyl)methyl-6-nitroaniline - ≥96% , CAS No.1314987-29-5

CAS: 1314987-29-5 Cat. No.: B181129 Peso molecular: 337.2 PubChem CID: 54759053

GRADE & PURITY ≥96%

Synonyms

MFCD19684094 | SB82811 | 2-Bromo-4-(4-methoxyphenyl)methyl-6-nitroaniline | Benzenamine, 2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitro- | AKOS015908131 | DTXSID40716658 | 1314987-29-5 | BS-20518 | 2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroaniline | 2-Bromo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD19684094 | SB82811 | 2-Bromo-4-(4-methoxyphenyl)methyl-6-nitroaniline | Benzenamine, 2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitro- | AKOS015908131 | DTXSID40716658 | 1314987-29-5 | BS-20518 | 2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroaniline | 2-Bromo

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)CC2=CC(=C(C(=C2)Br)N)[N+](=O)[O-]
• IUPAC Name: 2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroaniline
• InChIKey: QZORVWPTRBWLPT-UHFFFAOYSA-N
• INCHI: 1S/C14H13BrN2O3/c1-20-11-4-2-9(3-5-11)6-10-7-12(15)14(16)13(8-10)17(18)19/h2-5,7-8H,6,16H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)CC2=CC(=C(C(=C2)Br)N)[N+](=O)[O-]
• PubChem CID: 54759053
• Peso molecular: 337.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Nitrobenzenes 2-bromoanilines Anisoles Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organobromides Organopnictogen compounds Hydrocarbon derivatives Primary amines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Nitrobenzene - Anisole - Phenoxy compound - Phenol ether - 2-bromoaniline - Aniline or substituted anilines - Methoxybenzene - Nitroaromatic compound - Bromobenzene - Alkyl aryl ether - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Amine - Organobromide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 337.170 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 336.011 Da
• Monoisotopic Mass: 336.011 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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