4-Hydroxy-7-methylcoumarin - ≥98% , CAS No.18692-77-8

CAS: 18692-77-8 Cat. No.: H305265 Summenformel: C₁₀H₈O₃ Molekulargewicht: 176.17 EG-Nummer: 834-028-7

GRADE & PURITY ≥98%

Synonyms

4-hydroxy-7-methyl-2h-chromen-2-one | SCHEMBL757926 | SY130834 | 4-Hydroxy-7-methy lcoumarin | 4-hydroxy-7-methylchromen-2-one | FT-0728179 | T71996 | AKOS024015262 | 4-Hydroxy-7-methyl-2H-1-benzopyran-2-one | MFCD03412316 | 4-Hydroxy-7-methylcoumarin | H

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

4-hydroxy-7-methyl-2h-chromen-2-one | SCHEMBL757926 | SY130834 | 4-Hydroxy-7-methy lcoumarin | 4-hydroxy-7-methylchromen-2-one | FT-0728179 | T71996 | AKOS024015262 | 4-Hydroxy-7-methyl-2H-1-benzopyran-2-one | MFCD03412316 | 4-Hydroxy-7-methylcoumarin | H

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488201699
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201699
• Kanonisches Lächeln: CC1=CC2=C(C=C1)C(=CC(=O)O2)O
• IUPAC Name: 4-hydroxy-7-methylchromen-2-one
• InChIKey: MHZZDYJKWIQMFN-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3
• Isomere SMILES: CC1=CC2=C(C=C1)C(=CC(=O)O2)O
• Molekulargewicht: 176.17
• Reaxy-Rn: 141946
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141946&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 216 °C
• Molekulargewicht: 176.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 176.047 Da
• Monoisotopic Mass: 176.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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