5,7-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59898
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)O)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3
• InChIKey: QNVWGEJMXOQQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-4-methylchromen-2-one
• Synonyms: 5,7-Dihydroxy-4-methylcoumarin; 5,7-Dihydroxy-4-methyl-2H-chromen-2-one; 5,7-Dihydroxy-4-methyl-2H-chromen-2-one; 5,7-Dihydroxy-4-methylcoumarin; 5,7-二羟基-4-甲基香豆素

Database IDs

• CAS Number: 2107-76-8
• EC Number: 218-289-9
• MDL Number: MFCD00016966
• Beilstein Number: 179133
• PubChem SID: 162064661; 24878696
• PubChem CID: 5354284

CALCULATED PROPERTIES

• Acid pKa: 7.433672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4706249
• LogD (pH = 7.4): 1.1854584
• Log P: 1.4756236
• Molar Refractivity: 49.7924 cm^3
• Polarizability: 18.790207 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-299 °C(lit.); 298-300°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 543594

Packaging
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 543594.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.