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

• ChemBase ID: 35498
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1c(c2c(oc1=O)ccc(c2)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(=O)o2
• InChI: InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3
• InChIKey: WIRGBZBGYNIZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13252-83-0
• MDL Number: MFCD00085738
• PubChem SID: 160998805; 24866142
• PubChem CID: 54686349

CALCULATED PROPERTIES

• Acid pKa: 6.3900285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4906936
• LogD (pH = 7.4): 0.49929872
• Log P: 1.5432341
• Molar Refractivity: 48.4821 cm^3
• Polarizability: 18.082506 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261-264 °C(lit.); 261-264°C

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

Sigma Aldrich - 417351

Packaging
1 g in glass bottle