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4-Chlorobenzyl isothiocyanate - 97%, high purity , CAS No.3694-45-9

COA

Grade & Purity:

≥97%

Cas Number: 3694-45-9
Molecular Weight: 183.66
MDL number: MFCD00041116
PubChem CID: 19408

In stock

Item Number

C301604

Grouped product items
SKU	Size	Availability	Price	Qty
C301604-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$172.90
C301604-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$670.90

Basic Description

Synonyms	4-Chlorobenzyl isothiocyanate \| 3694-45-9 \| 1-Chloro-4-(isothiocyanatomethyl)benzene \| Benzene, 1-chloro-4-(isothiocyanatomethyl)- \| p-Chlorobenzyl isothiocyanate \| ISOTHIOCYANIC ACID, p-CHLOROBENZYL ESTER \| NSC 221238 \| 4-Chlorobenzylisothiocyanate \| BRN 2085917 \| Toluene
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Chlorobenzenes
Alternative Parents	Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Chlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
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	1-chloro-4-(isothiocyanatomethyl)benzene
INCHI	InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey	DEHXIHUIYSXZNH-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1CN=C=S)Cl
Isomeric SMILES	C1=CC(=CC=C1CN=C=S)Cl
RTECS	NX8470000
Molecular Weight	183.66
Reaxy-Rn	2085917
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2085917&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	170°/25mm
Molecular Weight	183.660 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	182.991 Da
Monoisotopic Mass	182.991 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157.000
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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