2,3,4,5,6-Pentafluorobenzyl Cyanide - ≥97%(GC) , CAS No.653-30-5

Name: 2,3,4,5,6-Pentafluorobenzyl Cyanide - ≥97%(GC) , CAS No.653-30-5
Brand: Aladdin Scientific
SKU: P160420
Availability: InStock

CAS: 653-30-5 Cat. No.: P160420 Molecular Weight: 207.1 EC Number: 211-498-6 PubChem CID: 69554

COA

Skip to the end of the images gallery

2,3,4,5,6-Pentafluorobenzyl Cyanide - ≥97%(GC) CAS No(653-30-5) by Aladdin Scientific

Skip to the beginning of the images gallery

AVAILABLE TO ORDER

GRADE & PURITY ≥97%(GC)

Synonyms

Storage

Room temperature

Shipped In

Normal

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

≥97%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

Pubchem Sid	488184354
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488184354
Canonical Smiles	C(C#N)C1=C(C(=C(C(=C1F)F)F)F)F
IUPAC Name	2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
InChIKey	YDNOJUAQBFXZCR-UHFFFAOYSA-N
INCHI	1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
Isomeric SMILES	C(C#N)C1=C(C(=C(C(=C1F)F)F)F)F
PubChem CID	69554
Molecular Weight	207.1
Reaxy-Rn	1882341

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

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	Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - 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
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

3D Structure

Associated Targets(Human)

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
K2105773	Certificate of Analysis	Aug 12, 2025	P160420
K2105774	Certificate of Analysis	Aug 12, 2025	P160420
K2105775	Certificate of Analysis	Aug 12, 2025	P160420

Solubility	Insoluble in water.
Refractive Index	1.4390
Boil Point(°C)	110 °C
Molecular Weight	207.100 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	207.011 Da
Monoisotopic Mass	207.011 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	233.000
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