7-(acetyloxy)-4-methyl-2-oxo-2H-chromen-6-yl acetate

• ChemBase ID: 57376
• Molecular Formular: C14H12O6
• Molecular Mass: 276.24148
• Monoisotopic Mass: 276.0633881
• SMILES: c1(c(cc2c(c1)c(cc(=O)o2)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2oc(=O)cc(c2cc1OC(=O)C)C
• InChI: InChI=1S/C14H12O6/c1-7-4-14(17)20-11-6-13(19-9(3)16)12(5-10(7)11)18-8(2)15/h4-6H,1-3H3
• InChIKey: JMRACYBIVVGICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-4-methyl-2-oxo-2H-chromen-6-yl acetate; 6-(acetyloxy)-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-4-methyl-2-oxochromen-6-yl acetate; 6-(acetyloxy)-4-methyl-2-oxochromen-7-yl acetate
• Synonyms: 6,7-Diacetoxy-4-methylcoumarin; 4-Methyl-2-oxo-2H-chromene-6,7-diyl diacetate; 6,7-二乙酰氧基-4-甲基香豆素

Database IDs

• CAS Number: 55939-28-1
• MDL Number: MFCD00012339
• Beilstein Number: 278386
• PubChem SID: 162062139; 24858985
• PubChem CID: 148769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2972761
• LogD (pH = 7.4): 1.2972761
• Log P: 1.2972761
• Molar Refractivity: 68.0954 cm^3
• Polarizability: 26.48509 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 397 nm; λem 448 nm in 0.1 M Tris pH 9.0

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 97%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C14H12O6

DETAILS

Sigma Aldrich - 31495

Application
suitable as pH-indicator