4-Bromo-N-methylaniline - ≥97% , CAS No.6911-87-1

CAS: 6911-87-1 Cat. No.: B304406 Molecular Weight: 186.05 EC Number: 627-547-3

GRADE & PURITY ≥97%

Synonyms

Benzenamine, 4-bromo-N-methyl- | A836358 | B4403 | p-Brom-N-methylanilin | SCHEMBL467157 | 4-Bromo-N-methylaniline, 97% | Benzenamine, 4-bromo-N-methyl-, radical ion(1+) (9CI) | AYVPVDWQZAAZCM-UHFFFAOYSA-N | 4-Bromo-N-methylaniline | 4-bromo-N-methyl-anil

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Benzenamine, 4-bromo-N-methyl- | A836358 | B4403 | p-Brom-N-methylanilin | SCHEMBL467157 | 4-Bromo-N-methylaniline, 97% | Benzenamine, 4-bromo-N-methyl-, radical ion(1+) (9CI) | AYVPVDWQZAAZCM-UHFFFAOYSA-N | 4-Bromo-N-methylaniline | 4-bromo-N-methyl-anil

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC1=CC=C(C=C1)Br
• IUPAC Name: 4-bromo-N-methylaniline
• InChIKey: AYVPVDWQZAAZCM-UHFFFAOYSA-N
• INCHI: 1S/C7H8BrN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• Isomeric SMILES: CNC1=CC=C(C=C1)Br
• Molecular Weight: 186.05
• Reaxy-Rn: 2205847
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205847&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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: Air sensitive;Light sensitive
• Refractive Index: 1.61
• Flash Point(°C): 99.2°C
• Boil Point(°C): 260 °C
• Melt Point(°C): 11 °C
• Molecular Weight: 186.050 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 184.984 Da
• Monoisotopic Mass: 184.984 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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

References

1. Wenfeng Zhao, Xiaoping Chi, Hu Li, Jian He, Jingxuan Long, Yufei Xu, Song Yang.  (2018)  Eco-friendly acetylcholine-carboxylate bio-ionic liquids for controllable N-methylation and N-formylation using ambient CO2 at low temperatures.  GREEN CHEMISTRY,  21  (3): (567-577).  [PMID:] [10.1039/C8GC03549K]