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

CAS: 18692-77-8 Cat. No.: H305265 Formule: C₁₀H₈O₃ Poids moléculaire: 176.17 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488201699

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201699

Sourires canoniques

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

Isomères SMILES

CC1=CC2=C(C=C1)C(=CC(=O)O2)O

Poids moléculaire

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
    • Classe Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 216 °C
• Poids moléculaire: 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