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2,6-Dichlorophenyl isothiocyanate - ≧95%, high purity , CAS No.6590-95-0

COA

Grade & Purity:

≥95%

Cas Number: 6590-95-0
Molecular Weight: 204.08
MDL number: MFCD00041056
PubChem CID: 123239

In stock

Item Number

B301355

Grouped product items
SKU	Size	Availability	Price
B301355-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
B301355-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$45.90
B301355-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$148.90

Basic Description

Synonyms	2,6-Dichlorophenyl isothiocyanate \| 6590-95-0 \| 1,3-Dichloro-2-isothiocyanatobenzene \| 2,6-Dichlorophenylisothiocyanate \| Benzene, 1,3-dichloro-2-isothiocyanato- \| 1,3-dichloro-2-isothiocyanato-benzene \| MFCD00041056 \| Benzene,1,3-dichloro-2-isothiocyanato- \| SCHEMBL8944
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes
      - Level5 Chlorobenzenes
        Level6 Dichlorobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Chlorobenzenes
Direct Parent	Dichlorobenzenes
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	1,3-dichlorobenzene - 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
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	1,3-dichloro-2-isothiocyanatobenzene
INCHI	InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
InChIKey	SUCGVQHNGIQXGD-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)Cl)N=C=S)Cl
Isomeric SMILES	C1=CC(=C(C(=C1)Cl)N=C=S)Cl
WGK Germany	3
Molecular Weight	204.08
Reaxy-Rn	639061
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639061&ln=

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
B2520531	Certificate of Analysis	Feb 27, 2025	B301355
B2520529	Certificate of Analysis	Feb 27, 2025	B301355
B2520530	Certificate of Analysis	Feb 27, 2025	B301355
B2520532	Certificate of Analysis	Feb 27, 2025	B301355
B2520533	Certificate of Analysis	Feb 27, 2025	B301355
B2520528	Certificate of Analysis	Feb 27, 2025	B301355
H2131195	Certificate of Analysis	Jun 07, 2023	B301355
H2131141	Certificate of Analysis	Jun 07, 2023	B301355

Chemical and Physical Properties

Boil Point(°C)	122-124°/8mm
Melt Point(°C)	42-44 °C
Molecular Weight	204.080 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	202.936 Da
Monoisotopic Mass	202.936 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	169.000
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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