Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Chlorobenzenes
Direct Parent	Dichlorobenzenes
Alternative Parents	N-substituted imidazoles Aryl chlorides Heteroaromatic compounds 1,3-dithiolanes Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1,3-dichlorobenzene - Aryl chloride - Aryl halide - N-substituted imidazole - Azole - Heteroaromatic compound - Dithiolane - 1,3-dithiolane - Imidazole - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organonitrogen compound - Organic nitrogen compound - Organochloride - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
Descripción	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	dichlorobenzene
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

Estructura 3D

Objetivos asociados (humanos)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

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1 results found

Lot Number	Certificate Type	Fecha	Articulo
E1519027	Certificate of Analysis	Jun 15, 2026	L125803

Propiedades químicas y físicas

Solubilidad	DMSO 71 mg/mL (200.4 mM);Water <1 mg/mL (<1 mM);Ethanol 5 mg/mL (14.11 mM)
Sensibilidad	Light Sensitive
Rotación específica [α]	-50° (C=1,DMF)
Punto de fusión (°C)	152 °C
Peso molecular	354.300 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	352.961 Da
Monoisotopic Mass	352.961 Da
Topological Polar Surface Area	92.200 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	476.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=C(C=C(C=C3)Cl)Cl
IUPAC Name	(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
InChIKey	YTAOBBFIOAEMLL-REQDGWNSSA-N
INCHI	1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
Isómeros SMILES	C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl
Peso molecular	354.28
Reaxy-Rn	30039886
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30039886&ln=

Specifications

Documentation