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3-Chlorophenyl isothiocyanate - 98%, high purity , CAS No.2392-68-9

COA

Grade & Purity:

≥98%

Cas Number: 2392-68-9
Molecular Weight: 169.64
Beilstein Registry Number: 636856
MDL number: MFCD00004805
PubChem CID: 75449

In stock

Item Number

C140586

Grouped product items
SKU	Size	Availability	Price
C140586-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$33.90
C140586-25g	25g	2	$104.90
C140586-100g	100g	1	$376.90

Basic Description

Synonyms	3-Chlorophenyl isothiocyanate \| 2392-68-9 \| 1-Chloro-3-isothiocyanatobenzene \| 3-Chlorophenylisothiocyanate \| Benzene, 1-chloro-3-isothiocyanato- \| Isothiocyanic acid, 3-chlorophenyl ester \| Isothiocyanic acid, m-chlorophenyl ester \| 1-Chloro-3-isothiocyanato-benzene \| m
Specifications & Purity	≥98%
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.
Product Description	3-Chlorophenyl isothiocyanate has been used in the synthesis of: . 2-[(3-chlorophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-i]pyrimidin-5-one . (S)-N-[3-{N-(3-chlorophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide

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

Names and Identifiers

IUPAC Name	1-chloro-3-isothiocyanatobenzene
INCHI	InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey	WGXCKFMVBAOIFH-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)Cl)N=C=S
Isomeric SMILES	C1=CC(=CC(=C1)Cl)N=C=S
WGK Germany	3
RTECS	NX8474500
UN Number	2810
Packing Group	II
Molecular Weight	169.64
Beilstein	636856
Reaxy-Rn	636856
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636856&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.

4 results found

Lot Number	Certificate Type	Date	Item
D1726106	Certificate of Analysis	Nov 04, 2024	C140586
C2223295	Certificate of Analysis	Feb 14, 2022	C140586
C2223288	Certificate of Analysis	Feb 14, 2022	C140586
C2223299	Certificate of Analysis	Feb 14, 2022	C140586

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Refractive Index	1.6585
Flash Point(°F)	>230°F
Flash Point(°C)	>110℃
Boil Point(°C)	249-250℃
Molecular Weight	169.630 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	168.975 Da
Monoisotopic Mass	168.975 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	154.000
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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