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

CAS: 142770-42-1 Cat. No.: C405523 Peso molecular: 304.79 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488195157
• Sonrisas canónicas: 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
• Isómeros SMILES: CCCOC1=C2C(=C(C=C1)Cl)C(=O)C3=CC=CC=C3S2
• Peso molecular: 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
    • Clase Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive；Light sensitive
• Punto de fusión (°C): 104 °C
• Peso molecular: 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