6-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 75510
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c(=O)cc(c2c1ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
• InChIKey: IRUHWRSITUYICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-methylchromen-2-one
• Synonyms: 6-Hydroxy-4-methylcoumarin; 6-Hydroxy-4-methylcoumarin; 6-羟基-4-甲基香豆素

Database IDs

• CAS Number: 2373-31-1
• EC Number: 219-146-3
• MDL Number: MFCD00016967
• Beilstein Number: 144873
• PubChem SID: 162040428; 24878718
• PubChem CID: 75409

CALCULATED PROPERTIES

• Acid pKa: 9.385126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7791326
• LogD (pH = 7.4): 1.7747443
• Log P: 1.7791889
• Molar Refractivity: 47.8115 cm^3
• Polarizability: 18.149403 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-241°C; 246.5-249.5 °C(lit.); 246-250°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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%; 99%
• Empirical Formula (Hill Notation): C10H8O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 544248

Packaging
5 g in glass bottle