Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Classe	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
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

Structure 3D

Cibles associées (non humaines)

Leishmania donovani (89745 Activities)

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

Trypanosoma cruzi (99888 Activities)

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

Mécanismes d'action

Certificats (CoA, COO, BSE/TSE et tableau d'analyse)

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	Article
E2323588	Certificate of Analysis	Apr 17, 2023	E140565
E2323602	Certificate of Analysis	Apr 17, 2023	E140565
E2323603	Certificate of Analysis	Apr 17, 2023	E140565
E2323662	Certificate of Analysis	Apr 17, 2023	E140565

Propriétés chimiques et physiques

Sensibilité	Moisture Sensitive；Light sensitive
Indice de réfraction	1.622
Point d'éclair (°F)	>230°F
Point d'éclair (°C)	>110℃
Point d'ébullition (°C)	124-125℃/15mmHg
Poids moléculaire	163.240 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	163.046 Da
Monoisotopic Mass	163.046 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	161.000
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

Calculateurs de solution

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Avis

Pubchem Sid	488194023
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488194023
Sourires canoniques	CCC1=CC=CC=C1N=C=S
IUPAC Name	1-ethyl-2-isothiocyanatobenzene
InChIKey	OVAFDUCMHLFDIG-UHFFFAOYSA-N
INCHI	1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
Isomères SMILES	CCC1=CC=CC=C1N=C=S
WGK Allemagne	3
Poids moléculaire	163.24
Beilstein	2802909
Reaxy-Rn	2802909
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802909&ln=

isothiocyanate de 2-éthylphényle - ≥98% , CAS No.19241-19-1

Specifications