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5-Bromo-2-propoxybenzonitrile , CAS No.279262-21-4

COA

Cas Number: 279262-21-4
Molecular Weight: 240.1
PubChem CID: 19617739

In stock

Item Number

B169231

Grouped product items
SKU	Size	Availability	Price	Qty
B169231-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$124.90
B169231-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$343.90

Basic Description

Synonyms	5-BROMO-2-PROPOXYBENZONITRILE \| 279262-21-4 \| 5-Bromo-2-n-propoxybenzonitrile \| MFCD02257401 \| SCHEMBL7928285 \| CHEMBL4930237 \| DTXSID60599107 \| JSDHBNHQZRXINT-UHFFFAOYSA-N \| AKOS000303883 \| AS-60004 \| 5-Bromo-2-propoxybenzonitrile, AldrichCPR \| CS-0222354 \| FT-0709183 \| EN300-110
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol ethers

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Phenoxy compounds Benzonitriles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzonitrile - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Organobromide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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	5-bromo-2-propoxybenzonitrile
INCHI	InChI=1S/C10H10BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6H,2,5H2,1H3
InChIKey	JSDHBNHQZRXINT-UHFFFAOYSA-N
Smiles	CCCOC1=C(C=C(C=C1)Br)C#N
Isomeric SMILES	CCCOC1=C(C=C(C=C1)Br)C#N
Molecular Weight	240.1
Reaxy-Rn	13675082
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13675082&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	240.100 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	238.995 Da
Monoisotopic Mass	238.995 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	198.000
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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