N,N-Dibenzyl-4-bromoaniline - ≥98% , CAS No.65145-14-4

CAS: 65145-14-4 Cat. No.: N404361 Molecular Weight: 352.28 EC Number: 676-791-7

GRADE & PURITY ≥98%

Synonyms

4-bromo-N,N-dibenzylaniline | MFCD09037473 | N,N-dibenzyl-4-bromobenzenamine | 4-Bromophenyldibenzylamine | Benzenemethanamine, N-(4-bromophenyl)-N-(phenylmethyl)- | 6-OXO-1-PHENYL-1,4,5,6-TETRAHYDRO-PYRIDAZINE-3-CARBOXYLICACID | NSC 142300 | 4-(N,N-diben

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-bromo-N, N-dibenzylaniline | MFCD09037473 | N, N-dibenzyl-4-bromobenzenamine | 4-Bromophenyldibenzylamine | Benzenemethanamine, N-(4-bromophenyl)-N-(phenylmethyl)- | 6-OXO-1-PHENYL-1, 4, 5, 6-TETRAHYDRO-PYRIDAZINE-3-CARBOXYLICACID | NSC 142300 | 4-(N, N-diben

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189268
• Canonical Smiles: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=CC=C(C=C3)Br
• IUPAC Name: N,N-dibenzyl-4-bromoaniline
• InChIKey: RSFLPIGKWXARAL-UHFFFAOYSA-N
• INCHI: 1S/C20H18BrN/c21-19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
• Isomeric SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=CC=C(C=C3)Br
• Molecular Weight: 352.28
• Reaxy-Rn: 2861575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2861575&ln=

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: Dialkylarylamines Benzylamines Aniline and substituted anilines Bromobenzenes Aralkylamines Aryl bromides Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Tertiary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 126 °C
• Molecular Weight: 352.300 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 351.062 Da
• Monoisotopic Mass: 351.062 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 279.000
• 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