3-클로로-2-플루오로페닐아세토니트릴 - ≥98% , CAS No.261762-98-5

CAS: 261762-98-5 Cat. No.: C192393 분자식: C₈H₅ClFN 분자량: 169.58 EC 번호: 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

실내 온도

Shipped In

보통

Specifications

동의어

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

사양 및 순도

≥98%

보관 조건

실내 온도

배송

보통

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488193541
• 정식 스마일: 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
• 이성체 SMILES: C1=CC(=C(C(=C1)Cl)F)CC#N
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

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.