4-Bromophenylacetonitrile - ≥99% , CAS No.16532-79-9

CAS: 16532-79-9 Cat. No.: B100849 Formula: C₈H₆BrN Molecular Weight: 196.04 Beilstein Registry Number: 9451 EC Number: 240-602-2

GRADE & PURITY ≥99%

Synonyms

WLN: NC1R DE | 2-(4-bromo phenyl) acetonitrile | 4-Bromophenylacetonitrile | 4-bromo-phenyl-acetonitrile | 4-bromophenyl-acetonitrile | AM-879/41567861 | EINECS 240-602-2 | A920103 | Benzeneacetonitrile, 4-bromo- | 4-Bromophenylacetonitrile, 98% | (4-brom

Storage

Room temperature

Shipped In

Normal

Overview

4-Bromophenylacetonitrile undergoes reduction using 1,1,3,3-tetramethyldisiloxane activated by a non-toxic titanium(IV) isopropoxide to yield 4-bromophenylethylamine
4-Bromophenylacetonitrile has been used in the synthesis of : ? new fluorene-based alternating polymers ? light-emitting copolymer, poly(N 4,N 4-bis-(4-phenyl)-N 4,N 4′-bis-[4-(2-ethylhexyloxy)phenyl]-biphenyl-4,4′-diamine-co-1,2-bis(4′-phenyl)-1-(9′′,9′′-dihexyl-3-fluorenyl)ethane) using a Yamamoto coupling reaction ? N-methyl-3,4-bis(4-(N-(1-naphthyl)phenylamino)phenyl)maleimide, a novel non-doped red organic light-emitting diode (OLED) material

Specifications

Synonyms

WLN: NC1R DE | 2-(4-bromo phenyl) acetonitrile | 4-Bromophenylacetonitrile | 4-bromo-phenyl-acetonitrile | 4-bromophenyl-acetonitrile | AM-879/41567861 | EINECS 240-602-2 | A920103 | Benzeneacetonitrile, 4-bromo- | 4-Bromophenylacetonitrile, 98% | (4-brom

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488183065

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183065

Canonical Smiles

C1=CC(=CC=C1CC#N)Br

IUPAC Name

2-(4-bromophenyl)acetonitrile

InChIKey

MFHFWRBXPQDZSA-UHFFFAOYSA-N

INCHI

1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

Isomeric SMILES

C1=CC(=CC=C1CC#N)Br

WGK Germany

3

RTECS

AL8090000

UN Number

1694(liquid)3449(solid)

Packing Group

I

Molecular Weight

196.04

Beilstein

9451

Reaxy-Rn

1861069

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861069&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 152℃
• Boil Point(°C): 118°C/3mmHg
• Melt Point(°C): 47-49°C
• Molecular Weight: 196.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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