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3-Chloropropionitrile solution - 1000μg/ml,in Purge and Trap Methanol, high purity , CAS No.542-76-7

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3-Chloropropionitrile solution - 1000μg/ml,in Purge and Trap Methanol, high purity , CAS No.542-76-7

COA

Grade & Purity:

1000μg/ml,in Purge and Trap Methanol

Cas Number: 542-76-7
Molecular Weight: 89.52
PubChem CID: 10963

In stock

Item Number

C141146

Grouped product items
SKU	Size	Availability	Price	Qty
C141146-1ml	1ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$224.90

Basic Description

Synonyms	3-Chloropropionitrile \| 3-Chloropropanenitrile \| 542-76-7 \| 3-Chloropropiononitrile \| Propanenitrile, 3-chloro- \| 1-Chloro-2-cyanoethane \| 3-CHLOROPROPANONITRILE \| Propionitrile, 3-chloro- \| 3-Chlorpropannitril \| beta-Chloropropionitrile \| USAF A-8798 \| RCRA waste number P027 \|
Specifications & Purity	1000μg/ml,in Purge and Trap Methanol
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic nitrogen compounds
  - Class Organonitrogen compounds
    - Subclass Organic cyanides

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Organic cyanides
Intermediate Tree Nodes	Not available
Direct Parent	Nitriles
Alternative Parents	Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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-chloropropanenitrile
INCHI	InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChIKey	GNHMRTZZNHZDDM-UHFFFAOYSA-N
Smiles	C(CCl)C#N
Isomeric SMILES	C(CCl)C#N
UN Number	3276
Packing Group	I
Molecular Weight	89.52
Reaxy-Rn	1098454
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098454&ln=

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

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

Analytical Chart:

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1 results found

Lot Number	Certificate Type	Date	Item
G2203145	Certificate of Analysis	Apr 07, 2024	C141146

Chemical and Physical Properties

Refractive Index	1.44
Flash Point(°C)	83°C
Boil Point(°C)	176 °C
Molecular Weight	89.520 g/mol
XLogP3	0.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	89.0032 Da
Monoisotopic Mass	89.0032 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	51.200
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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