1-Chloro-4-propoxy-9H-thioxanthen-9-one - ≥98% , CAS No.142770-42-1

CAS: 142770-42-1 Cat. No.: C405523 Molecular Weight: 304.79 EC Number: 604-308-1

GRADE & PURITY ≥98%

Synonyms

Z87001799 | SR-01000388444 | SCHEMBL108341 | 9H-Thioxanthen-9-one, 1-chloro-4-propoxy- | VKQJCUYEEABXNK-UHFFFAOYSA-N | EN300-18648 | 1-Chloro-4-n-propoxythioxanthone | 9H-Thioxanthen-9-one,1-chloro-4-propoxy- | C16H13ClO2S | C3452 | 1-Chloro-4-propoxy-9H-

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Z87001799 | SR-01000388444 | SCHEMBL108341 | 9H-Thioxanthen-9-one, 1-chloro-4-propoxy- | VKQJCUYEEABXNK-UHFFFAOYSA-N | EN300-18648 | 1-Chloro-4-n-propoxythioxanthone | 9H-Thioxanthen-9-one, 1-chloro-4-propoxy- | C16H13ClO2S | C3452 | 1-Chloro-4-propoxy-9H-

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195157
• Canonical Smiles: CCCOC1=C2C(=C(C=C1)Cl)C(=O)C3=CC=CC=C3S2
• IUPAC Name: 1-chloro-4-propoxythioxanthen-9-one
• InChIKey: VKQJCUYEEABXNK-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3
• Isomeric SMILES: CCCOC1=C2C(=C(C=C1)Cl)C(=O)C3=CC=CC=C3S2
• Molecular Weight: 304.79
• Reaxy-Rn: 6657602
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6657602&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 Alkyl aryl ethers Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous halide - Ether - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive；Light sensitive
• Melt Point(°C): 104 °C
• Molecular Weight: 304.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 304.032 Da
• Monoisotopic Mass: 304.032 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362.000
• 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