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3-Bromobenzoylacetonitrile - 97%, high purity , CAS No.70591-86-5

COA

Grade & Purity:

≥97%

Cas Number: 70591-86-5
Molecular Weight: 224.1
PubChem CID: 2756839

In stock

Item Number

B186145

Grouped product items
SKU	Size	Availability	Price
B186145-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$14.90
B186145-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$49.90
B186145-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$163.90
B186145-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$612.90

Basic Description

Synonyms	3-Bromobenzoylacetonitrile \| 70591-86-5 \| 3-(3-bromophenyl)-3-oxopropanenitrile \| MFCD02260778 \| 2-(3-BROMOBENZOYL)ACETONITRILE \| SCHEMBL1786567 \| CHEMBL5021965 \| 2-(3-bromobenzoyl)-acetonitrile \| DTXSID60373580 \| CL8855 \| STK662213 \| 3-oxo-3-(3-bromophenyl)propionitrile \| AKOS0
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Halobenzene - Bromobenzene - Aryl bromide - Benzenoid - Monocyclic benzene moiety - Aryl halide - Nitrile - Carbonitrile - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	3-(3-bromophenyl)-3-oxopropanenitrile
INCHI	InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey	VBFNSHGLANEMRM-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)Br)C(=O)CC#N
Isomeric SMILES	C1=CC(=CC(=C1)Br)C(=O)CC#N
Molecular Weight	224.1
Reaxy-Rn	3031012
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3031012&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	224.050 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	222.963 Da
Monoisotopic Mass	222.963 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	218.000
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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