1,4-Diethynyl-2,5-dimethoxybenzene - ≥98% , CAS No.74029-40-6

CAS: 74029-40-6 Cat. No.: D404223 Peso molecular: 186.21

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1053468 | 1,4-Dimethoxy-2,5-diethynylbenzene | AI-034/31406004 | InChI=1/C12H10O2/c1-5-9-7-12(14-4)10(6-2)8-11(9)13-3/h1-2,7-8H,3-4H | YSWG876 | benzene, 1,4-diethynyl-2,5-dimethoxy- | GAKLCCACADHPRY-UHFFFAOYSA-N | AKOS006273128 | MFCD00846857 | D5

Storage

Argon charged,Room temperature

Descripción general

Maximum Absorption Wavelength:346(CH2Cl2)nm

Specifications

Sinónimos

SCHEMBL1053468 | 1, 4-Dimethoxy-2, 5-diethynylbenzene | AI-034/31406004 | InChI=1/C12H10O2/c1-5-9-7-12(14-4)10(6-2)8-11(9)13-3/h1-2, 7-8H, 3-4H | YSWG876 | benzene, 1, 4-diethynyl-2, 5-dimethoxy- | GAKLCCACADHPRY-UHFFFAOYSA-N | AKOS006273128 | MFCD00846857 | D5

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190910
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190910
• Sonrisas canónicas: COC1=CC(=C(C=C1C#C)OC)C#C
• IUPAC Name: 1,4-diethynyl-2,5-dimethoxybenzene
• InChIKey: GAKLCCACADHPRY-UHFFFAOYSA-N
• INCHI: 1S/C12H10O2/c1-5-9-7-12(14-4)10(6-2)8-11(9)13-3/h1-2,7-8H,3-4H3
• Isómeros SMILES: COC1=CC(=C(C=C1C#C)OC)C#C
• Peso molecular: 186.21
• Reaxy-Rn: 5933596
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5933596&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Acetylide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: Light Sensitive,Air Sensitive
• Punto de fusión (°C): 166 °C
• Peso molecular: 186.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 186.068 Da
• Monoisotopic Mass: 186.068 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 247.000
• 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