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2,3,4,5,6-Pentafluorobenzonitrile - 99%, high purity , CAS No.773-82-0

COA

Grade & Purity:

≥99%

Cas Number: 773-82-0
Molecular Weight: 193.07
Beilstein Registry Number: 1913453
EC Number: 212-259-9
MDL number: MFCD00001775
PubChem CID: 69882
PubChem SID: 488184425

In stock

Item Number

P120336

Grouped product items
SKU	Size	Availability	Price
P120336-5g	5g	8	$15.90
P120336-25g	25g	7	$42.90
P120336-100g	100g	9	$153.90
P120336-500g	500g	1	$692.90

View related series

Non heterocyclic fluorine-containing block (1408) Six membered carbocyclic compound (243)

Basic Description

Synonyms	A9796 \| MFCD00001775 \| Cyanopentafluorobenzene \| AMY12529 \| SCHEMBL250738 \| STL373473 \| BBL027355 \| Pentafluorocyanobenzene \| EN300-116183 \| 2,3,4,5,6-Pentafluorobenzonitrile \| Q63396417 \| YXWJGZQOGXGSSC-UHFFFAOYSA- \| DTXSID9061126 \| EINECS 212-259-9 \| P0
Specifications & Purity	≥99%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzonitriles

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzonitriles
Intermediate Tree Nodes	Not available
Direct Parent	Benzonitriles
Alternative Parents	Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzonitrile - 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 benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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

Names and Identifiers

Pubchem Sid	488184425
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488184425
IUPAC Name	2,3,4,5,6-pentafluorobenzonitrile
INCHI	InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKey	YXWJGZQOGXGSSC-UHFFFAOYSA-N
Smiles	C(#N)C1=C(C(=C(C(=C1F)F)F)F)F
Isomeric SMILES	C(#N)C1=C(C(=C(C(=C1F)F)F)F)F
WGK Germany	3
Molecular Weight	193.07
Beilstein	1913453
Reaxy-Rn	1913453
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1913453&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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16 results found

Lot Number	Certificate Type	Date	Item
J2424909	Certificate of Analysis	Oct 15, 2024	P120336
J2424905	Certificate of Analysis	Oct 15, 2024	P120336
J2424907	Certificate of Analysis	Oct 15, 2024	P120336
J2424910	Certificate of Analysis	Oct 15, 2024	P120336
F2404377	Certificate of Analysis	Mar 26, 2024	P120336
F2415405	Certificate of Analysis	Mar 26, 2024	P120336
F2415406	Certificate of Analysis	Mar 26, 2024	P120336
K1914054	Certificate of Analysis	Sep 05, 2023	P120336
C1912012	Certificate of Analysis	Jan 04, 2023	P120336
H1822068	Certificate of Analysis	Jun 21, 2022	P120336
F2228540	Certificate of Analysis	May 31, 2022	P120336
F2228549	Certificate of Analysis	May 31, 2022	P120336
F2228545	Certificate of Analysis	May 31, 2022	P120336
D2324687	Certificate of Analysis	May 31, 2022	P120336
D2324697	Certificate of Analysis	May 31, 2022	P120336
D2324695	Certificate of Analysis	Nov 27, 2021	P120336

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Chemical and Physical Properties

Refractive Index	1.4425
Flash Point(°F)	84.2 °F
Flash Point(°C)	29°C(84°F)
Boil Point(°C)	161-162°C
Melt Point(°C)	1-2°C
Molecular Weight	193.070 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	192.995 Da
Monoisotopic Mass	192.995 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220.000
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

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