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2,3,4-Trichlorophenyl isothiocyanate - ≧95%, high purity , CAS No.127142-69-2

COA

Grade & Purity:

≥95%

Cas Number: 127142-69-2
Molecular Weight: 238.52
MDL number: MFCD00041049
PubChem CID: 145582

In stock

Item Number

B301133

Grouped product items
SKU	Size	Availability	Price	Qty
B301133-1g	1g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$172.90
B301133-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$756.90

Basic Description

Synonyms	2,3,4-Trichlorophenyl isothiocyanate \| 127142-69-2 \| 1,2,3-Trichloro-4-isothiocyanatobenzene \| Benzene, 1,2,3-trichloro-4-isothiocyanato- \| 2,3,4-Trichlorophenylisothiocyanate \| Benzene,1,2,3-trichloro-4-isothiocyanato- \| trichloro phenyl isothiocyanate \| SCHEMBL145707
Specifications & Purity	≥95%
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

Names and Identifiers

IUPAC Name	1,2,3-trichloro-4-isothiocyanatobenzene
INCHI	InChI=1S/C7H2Cl3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
InChIKey	NUAGIDXAYVLNEG-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl
Isomeric SMILES	C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl
Molecular Weight	238.52
Reaxy-Rn	6921596
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6921596&ln=

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

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

Analytical Chart:

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Lot Number	Certificate Type	Date	Item
I2002073	Certificate of Analysis	Jun 12, 2023	B301133

Chemical and Physical Properties

Melt Point(°C)	68-71°
Molecular Weight	238.500 g/mol
XLogP3	5.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	236.897 Da
Monoisotopic Mass	236.897 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	205.000
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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