3-Chloro-2-fluorophenylacetonitrile - ≥98% , CAS No.261762-98-5

CAS: 261762-98-5 Cat. No.: C192393 Formula: C₈H₅ClFN Peso molecolare: 169.58 Numero EC: 670-685-4

GRADE & PURITY ≥98%

Synonyms

A21800 | DTXSID60378671 | LJHVKGPLTKDUFW-UHFFFAOYSA-N | 2-(3-chloro-2-fluorophenyl)acetonitrile | (3-Chloro-2-fluoro-phenyl)-acetonitrile | Benzeneacetonitrile, 3-chloro-2-fluoro- | SY047047 | 3-chloro-2-fluorobenzyl cyanide | SCHEMBL2744577 | Z1201621210

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

A21800 | DTXSID60378671 | LJHVKGPLTKDUFW-UHFFFAOYSA-N | 2-(3-chloro-2-fluorophenyl)acetonitrile | (3-Chloro-2-fluoro-phenyl)-acetonitrile | Benzeneacetonitrile, 3-chloro-2-fluoro- | SY047047 | 3-chloro-2-fluorobenzyl cyanide | SCHEMBL2744577 | Z1201621210

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488193541
• Sorrisi canonici: C1=CC(=C(C(=C1)Cl)F)CC#N
• IUPAC Name: 2-(3-chloro-2-fluorophenyl)acetonitrile
• InChIKey: LJHVKGPLTKDUFW-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
• Isomeri SMILES: C1=CC(=C(C(=C1)Cl)F)CC#N
• Peso molecolare: 169.58
• Reaxy-Rn: 14504341
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14504341&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: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Nitriles Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 169.580 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 169.009 Da
• Monoisotopic Mass: 169.009 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 261762-98-5, the molecular formula is C8H5ClFN, and the molecular weight is 169.58 g/mol. InChIKey LJHVKGPLTKDUFW-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.