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

CAS: 16532-79-9 Cat. No.: B100849 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

References

1. Shuo Xiang, Arshad Khan, Zeyan Zhou, Bingling He, Xin Wang, Binju Wang, Qunhong Weng.  (2022)  Photocatalytic hydrogen evolution from water based on Zn–terpyridine 2D coordination nanosheets.  Journal of Materials Chemistry A,  10  (45): (24345-24352).  [PMID:] [10.1039/D2TA05114A]

2. Jianwen Tian, Muzhou Teng, Mu Song, Zhijia Li, Xiaoyong Zhang, Youqin Xu.  (2021)  A feasible molecular engineering for bright Π-conjugation free radical photosensitizers with aggregation-induced emission.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2021.109651]

3. Lingchen Meng, Shan Jiang, Meiyu Song, Fei Yan, Wei Zhang, Bin Xu, Wenjing Tian.  (2020)  TICT-Based Near-Infrared Ratiometric Organic Fluorescent Thermometer for Intracellular Temperature Sensing.  ACS Applied Materials & Interfaces,      [PMID:32436373] [10.1021/acsami.0c03714]

4. Liucheng Mao, Meiying Liu, Dazhuang Xu, Qing Wan, Qiang Huang, Ruming Jiang, Yingge Shi, Fengjie Deng, Xiaoyong Zhang, Yen Wei.  (2017)  Fabrication and biological imaging of polyhedral oligomeric silsesquioxane cross-linked fluorescent polymeric nanoparticles with aggregation-induced emission feature.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2017.06.197]

5. Jiawei Lv, Cheng Zeng, Richao Shen, Shuangyu Dong, Yong Li, Sanbao Wang, Hongting Fan, Haowen Huang, Ziqiang Lei, Hengchang Ma, Zhiwang Yang.  (2025)  Compiling Modules of Photosensitizers and Quaternary Phosphonium Blocks into Materials’ Networks by co- Polymerization Strategy: An Effective Way to Fabricate Antimicrobial Agents to Against Drug Resistance.  Journal of Materials Chemistry B,      [PMID:40539568] [10.1039/D5TB00083A]