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Hexyl isothiocyanate - 97%, high purity , CAS No.4404-45-9

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Hexyl isothiocyanate - 97%, high purity , CAS No.4404-45-9

COA

Grade & Purity:

≥97%

Cas Number: 4404-45-9
Molecular Weight: 143.25
Beilstein Registry Number: 1751837
EC Number: 224-549-2
MDL number: MFCD00014445
PubChem CID: 78120

In stock

Item Number

H140517

Grouped product items
SKU	Size	Availability	Price
H140517-5g	5g	3	$45.90
H140517-25g	25g	2	$160.90
H140517-100g	100g	2	$577.90

Basic Description

Synonyms	1-Isothiocyanatohexane # \| EN300-17186 \| SCHEMBL331230 \| EINECS 224-549-2 \| FEMA NO. 4422 \| Z56899052 \| Isothiocyanic acid, hexyl ester \| n-hexylisothiocyanate \| Hexyl isothiocyanate, 95% \| 1-Isothiocyanatohexane \| 1-Isothiocyanato-hexane \| FS-3912 \| Hexy
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Isothiocyanates

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Isothiocyanates
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isothiocyanates
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
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(non-human)

Cryz Quinone oxidoreductase (288 Activities)

Discover Target: Cryz

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

LLC-PK1 (2135 Activities)

Explore this target

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

Nqo1 NAD(P)H dehydrogenase [quinone] 1 (1058 Activities)

Discover Target: Nqo1

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

Pectobacterium carotovorum (295 Activities)

Explore this target

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	1-isothiocyanatohexane
INCHI	InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey	WXYAXKKXIGHXDS-UHFFFAOYSA-N
Smiles	CCCCCCN=C=S
Isomeric SMILES	CCCCCCN=C=S
WGK Germany	3
Molecular Weight	143.25
Beilstein	1751837
Reaxy-Rn	1751837
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751837&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

3 results found

Lot Number	Certificate Type	Date	Item
J2229188	Certificate of Analysis	Oct 11, 2022	H140517
J2229190	Certificate of Analysis	Oct 11, 2022	H140517
J2229189	Certificate of Analysis	Oct 11, 2022	H140517

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Refractive Index	1.493(lit.)
Flash Point(°F)	195.8 °F
Flash Point(°C)	91 °C
Boil Point(°C)	136-138 °C/96 mmHg(lit.)
Molecular Weight	143.250 g/mol
XLogP3	3.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	143.077 Da
Monoisotopic Mass	143.077 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	95.100
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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