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

CAS: 140-53-4 Cat. No.: C124714 Summenformel: C₈H₆ClN Molekulargewicht: 151.6 Beilstein Registry Number: 971171 EG-Nummer: 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

Synonyme

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-

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

488188927

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188927

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

RTECS

AL8250000

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water; Degree of Solubility in water: 550 g/l 20 °C; Soluble in Acetone,Benzene,Toluene,Alcohol
• Brechungsindex: 1.543
• Flammpunkt (°F): 273.2 °F
• Flammpunkt (°C): 134°C(273°F)
• Siedepunkt (°C): 141-143°C/11mm
• Schmelzpunkt (°C): 25-28°C
• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 140-53-4, the molecular formula is C8H6ClN, and the molecular weight is 151.6 g/mol. InChIKey IVYMIRMKXZAHRV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.