2-Chlorothioxanthone - ≥98% , CAS No.86-39-5

CAS: 86-39-5 Cat. No.: C104112 Molecular Weight: 246.71 EC Number: 201-667-2

GRADE & PURITY ≥98%

Synonyms

cid_618848 | SR-01000597219-1 | BDBM74837 | 2-chlorothioxanthene-9-one | 2-chloro-9-thioxanthone | MFCD00005067 | TS-03801 | AC-8084 | InChI=1/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7 | CHLORPROTHIXENE HYDROCHLORIDE IMPURITY E [EP IMP

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

cid_618848 | SR-01000597219-1 | BDBM74837 | 2-chlorothioxanthene-9-one | 2-chloro-9-thioxanthone | MFCD00005067 | TS-03801 | AC-8084 | InChI=1/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7 | CHLORPROTHIXENE HYDROCHLORIDE IMPURITY E [EP IMP

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)Cl
• IUPAC Name: 2-chlorothioxanthen-9-one
• InChIKey: ZCDADJXRUCOCJE-UHFFFAOYSA-N
• INCHI: 1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)Cl
• WGK Germany: 3
• UN Number: 1325
• Molecular Weight: 246.71
• Reaxy-Rn: 172474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=172474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromenes
• Alternative Parents: 1-benzothiopyrans Benzenoids Aryl chlorides Heteroaromatic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
• External Descriptors: Not available

Data sources

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

Associated Targets(Human)

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

CCT2 T-complex protein 1 subunit beta (5007 Activities)

Discover Target: CCT2

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 91°C
• Flash Point(°C): 91°C
• Melt Point(°C): 152°C
• Molecular Weight: 246.710 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 245.991 Da
• Monoisotopic Mass: 245.991 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 294.000
• 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

References

1. Xiaowen Li, Zhu Liu, Peng Hong, Lijuan Chen, Xiaoxuan Liu.  (2020)  Synthesis of organic and inorganic hybrid nanoparticles as multifunctional photoinitiator and its application in UV-curable epoxy acrylate-based coating systems.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2020.105565]