4-Bromobenzylamine - ≥96% , CAS No.3959-07-7

CAS: 3959-07-7 Cat. No.: B136595 Formula: BrC₆H₄CH₂NH₂ Molecular Weight: 186.05 EC Number: 223-559-4

GRADE & PURITY ≥96%

Synonyms

AC-25942 | BP-10081 | DTXSID70192704 | Q27464641 | AE-562/43286501 | B4713 | S-21O | J-200169 | SCHEMBL112119 | 4-Bromobenzenemethanamine | NSC-172131 | ZZB9N2KNT7 | 4-Bromobenzylamine, 96% | PZH | DETMS | FT-0659695 | STL185672 | AM86931 | p-Bromobenzyla

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Introduction

4-Bromobenzylamine (BBA), also known as p-bromobenzylamine, is an aryl bromide. The selective formation of nitrile or imine from BBA in the presence of red copper has been reported. The formal [4+4] reaction of BBA to form 2,6,9-triazabicyclo[3.3.1]nonane derivatives has been investigated.

Product Usage

4-Bromobenzylamine (p-Bromobenzylamine) may be used to synthesize 7-[(p-bromobenzyl)ureido]-7,8-dihydro-α-bisabolene.
It may be used to synthesize the following 4-biphenylmethylamine derivatives:
• (4′-fluoro-4-biphenyl)methylamine
• (4′-methoxy-4-biphenyl)methylamine
• (2′-methoxy-4-biphenyl)methylamine
• (3′-cyano-4-biphenyl)methylamine

Specifications

Synonyms

AC-25942 | BP-10081 | DTXSID70192704 | Q27464641 | AE-562/43286501 | B4713 | S-21O | J-200169 | SCHEMBL112119 | 4-Bromobenzenemethanamine | NSC-172131 | ZZB9N2KNT7 | 4-Bromobenzylamine, 96% | PZH | DETMS | FT-0659695 | STL185672 | AM86931 | p-Bromobenzyla

Specifications & Purity

≥96%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

Pubchem Sid

508809624

Canonical Smiles

C1=CC(=CC=C1CN)Br

IUPAC Name

(4-bromophenyl)methanamine

InChIKey

XRNVSPDQTPVECU-UHFFFAOYSA-N

INCHI

1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

Isomeric SMILES

C1=CC(=CC=C1CN)Br

WGK Germany

3

Molecular Weight

186.05

Reaxy-Rn

2689604

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2689604&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: Phenylmethylamines
• Alternative Parents: Benzylamines Bromobenzenes Aralkylamines Aryl bromides Organopnictogen compounds Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Amine - Organobromide - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Associated Targets(Human)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air & Heat &light sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 125 °C
• Melt Point(°C): 26 °C
• Molecular Weight: 186.050 g/mol
• XLogP3: 1.900
• 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: 26.000 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