(4-Chlorophenyl)acetonitrile - ≥98%(GC) , CAS No.140-53-4

CAS: 140-53-4 Cat. No.: C124714 Peso molecular: 151.6 Beilstein Registry Number: 971171 Número EC: 205-418-9

GRADE & PURITY ≥98%(GC)

Synonyms

4-Chlorobenzylcyanide | 4-chloro-benzylcyanide | C03679 | Z57131037 | CHLOROBENZYL CYANIDE, P- | FT-0618248 | p-Chloro phenyl acetonitrile | PYRIMETHAMINE IMPURITY C [EP IMPURITY] | EN300-18340 | K2K7AKZ2Z7 | Tox21_113909 | 4-Chlorophenylacetonitrile | 4-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Chlorobenzylcyanide | 4-chloro-benzylcyanide | C03679 | Z57131037 | CHLOROBENZYL CYANIDE, P- | FT-0618248 | p-Chloro phenyl acetonitrile | PYRIMETHAMINE IMPURITY C [EP IMPURITY] | EN300-18340 | K2K7AKZ2Z7 | Tox21_113909 | 4-Chlorophenylacetonitrile | 4-

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488188927
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188927
• Sonrisas canónicas: C1=CC(=CC=C1CC#N)Cl
• IUPAC Name: 2-(4-chlorophenyl)acetonitrile
• InChIKey: IVYMIRMKXZAHRV-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
• Isómeros SMILES: C1=CC(=CC=C1CC#N)Cl
• WGK Alemania: 3
• RTECS: AL8250000
• Peso molecular: 151.6
• Beilstein: 971171
• Reaxy-Rn: 971171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971171&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Chlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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: a small molecule

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

Propiedades químicas y físicas

• Solubilidad: Soluble in water; Degree of Solubility in water: 550 g/l 20 °C; Soluble in Acetone,Benzene,Toluene,Alcohol
• Índice de refracción: 1.543
• Punto de inflamación (°F): 273.2 °F
• Punto de inflamación (°C): 134°C(273°F)
• Punto de ebullición (°C): 141-143°C/11mm
• Punto de fusión (°C): 25-28°C
• Peso molecular: 151.590 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.019 Da
• Monoisotopic Mass: 151.019 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

Referencias

1. Mansu Yang, Di Zhang, Wenhai Chu.  (2023)  Adsorption of highly toxic chlorophenylacetonitriles on typical microplastics in aqueous solutions: Kinetics, isotherm, impact factors and mechanism.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:37023804] [10.1016/j.scitotenv.2023.163261]

2. Di Zhang, Tom Bond, Mingli Li, Shengkun Dong, Yang Pan, Erdeng Du, Rong Xiao, Wenhai Chu.  (2021)  Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:33595294] [10.1021/acs.est.0c07853]

3. Di Zhang, Tom Bond, Stuart W. Krasner, Wenhai Chu, Yang Pan, Bin Xu, Daqiang Yin.  (2018)  Trace determination and occurrence of eight chlorophenylacetonitriles: An emerging class of aromatic nitrogenous disinfection byproducts in drinking water.  CHEMOSPHERE,      [PMID:33395807] [10.1016/j.chemosphere.2018.12.127]

4. Di Zhang, Wenhai Chu, Yun Yu, Stuart W. Krasner, Yang Pan, Jun Shi, Daqiang Yin, Naiyun Gao.  (2018)  Occurrence and Stability of Chlorophenylacetonitriles: A New Class of Nitrogenous Aromatic DBPs in Chlorinated and Chloraminated Drinking Waters.  Environmental Science & Technology Letters,      [PMID:] [10.1021/acs.estlett.8b00220]

5. Xiaotong Zhang, Siying Yang, Tingting Mo, Yingshi Zhou, Haoyu Xue, Jinying Yuan, Lei Tao, Mei Tian, Yen Wei, Zengfang Huang.  (2025)  A series of N-substituted phenothiazine acrylate monomers for fluorescence nanoparticles: Synthesis, structure-fluorescence relationship and drugs delivery systems of paclitaxel.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2025.136671]