6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene - ≥98% , CAS No.63675-74-1

CAS: 63675-74-1 Cat. No.: M123349 Peso molecular: 270.35 Número EC: 264-408-2

GRADE & PURITY ≥98%

Synonyms

6-Methoxy-2-(4-methoxyphenyl)benzothiophene | FT-0640902 | 7M-358S | SY030955 | 6-methoxy-2-(4-methoxyphenyl) -benzo[b]thiophene | 6-methoxy-2-(4-methoxyphenyl)benzobithiophene | HRWAGCVMOGWQJF-UHFFFAOYSA-N | 4-Methoxyphenyl-6-methoxybenzo[b]thiophene | M

Storage

Room temperature

Shipped In

Normal

Descripción general

6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene is an intermediate in the production of Reloxifene impurities.
Preparation of biologically and pharmacologically active molecules

Specifications

Sinónimos

6-Methoxy-2-(4-methoxyphenyl)benzothiophene | FT-0640902 | 7M-358S | SY030955 | 6-methoxy-2-(4-methoxyphenyl) -benzo[b]thiophene | 6-methoxy-2-(4-methoxyphenyl)benzobithiophene | HRWAGCVMOGWQJF-UHFFFAOYSA-N | 4-Methoxyphenyl-6-methoxybenzo[b]thiophene | M

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488191616
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191616
• Sonrisas canónicas: COC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OC
• IUPAC Name: 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
• InChIKey: HRWAGCVMOGWQJF-UHFFFAOYSA-N
• INCHI: 1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
• Isómeros SMILES: COC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OC
• WGK Alemania: 3
• Peso molecular: 270.35
• Reaxy-Rn: 4748422
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4748422&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Phenoxy compound - Anisole - Methoxybenzene - 2,3,5-trisubstituted thiophene - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

• Punto de fusión (°C): 191-197°C
• Peso molecular: 270.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 270.071 Da
• Monoisotopic Mass: 270.071 Da
• Topological Polar Surface Area: 46.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 288.000
• 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

Referencias

1. Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun.  (2022)  Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra.  FUEL,      [PMID:] [10.1016/j.fuel.2022.125092]