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

CAS: 16532-79-9 Cat. No.: B100849 Formule: C₈H₆BrN Poids moléculaire: 196.04 Beilstein Registry Number: 9451 Numéro CE: 240-602-2

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488183065

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

RTECS

AL8090000

Numéro ONU

1694(liquid)3449(solid)

Groupe d'emballage

I

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): 152℃
• Point d'ébullition (°C): 118°C/3mmHg
• Point de fusion (°C): 47-49°C
• Poids moléculaire: 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