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2-(2-Bromo-5-fluorophenyl)acetonitrile - 98%, high purity , CAS No.886761-96-2

COA

Grade & Purity:

≥98%

Cas Number: 886761-96-2
Molecular Weight: 214.03
PubChem CID: 2773928
PubChem SID: 504761859

In stock

Item Number

B590558

Grouped product items
SKU	Size	Availability	Price
B590558-1g	1g	3	$16.90
B590558-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$66.90
B590558-10g	10g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$127.90
B590558-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$286.90
B590558-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$1,028.90

Basic Description

Synonyms	AKOS000156948 \| MFCD03094439 \| SCHEMBL534703 \| DTXSID90378780 \| PS-7965 \| KTNJFIQOVKEQFB-UHFFFAOYSA-N \| J-508372 \| SY109908 \| 2-(2-bromo-5-fluorophenyl)acetonitrile \| 2-(2-bromo-5-fluoro-phenyl)acetonitrile \| 2-Bromo-5-fluorophenylacetonitrile \| EN300-191
Specifications & Purity	≥98%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

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 Bromobenzenes Aryl fluorides Aryl bromides Nitriles Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen 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

Names and Identifiers

Pubchem Sid	504761859
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504761859
IUPAC Name	2-(2-bromo-5-fluorophenyl)acetonitrile
INCHI	InChI=1S/C8H5BrFN/c9-8-2-1-7(10)5-6(8)3-4-11/h1-2,5H,3H2
InChIKey	KTNJFIQOVKEQFB-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1F)CC#N)Br
Isomeric SMILES	C1=CC(=C(C=C1F)CC#N)Br
Molecular Weight	214.03
Reaxy-Rn	4179204
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4179204&ln=

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

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
K2310213	Certificate of Analysis	Sep 20, 2023	B590558
K2310241	Certificate of Analysis	Sep 20, 2023	B590558
K2310211	Certificate of Analysis	Sep 20, 2023	B590558
K2310212	Certificate of Analysis	Sep 20, 2023	B590558
K2310214	Certificate of Analysis	Sep 20, 2023	B590558

Chemical and Physical Properties

Molecular Weight	214.030 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	212.959 Da
Monoisotopic Mass	212.959 Da
Topological Polar Surface Area	23.800 Å²
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

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