3-acetyl-2H-chromen-2-one

• ChemBase ID: 73348
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: o1c2c(cccc2)cc(c1=O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
• InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2H-chromen-2-one
• IUPAC Traditional name: 3-acetylchromen-2-one
• Synonyms: 3-Acetylcoumarin; 3-acetyl-2H-chromen-2-one; 3-Acetylcoumarin; 3-乙酰基香豆素

Database IDs

• CAS Number: 3949-36-8
• EC Number: 223-541-6
• MDL Number: MFCD00006853
• Beilstein Number: 143498
• PubChem SID: 162038268; 24852845
• PubChem CID: 77553

CALCULATED PROPERTIES

• Acid pKa: 18.376266
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7002282
• LogD (pH = 7.4): 1.7002282
• Log P: 1.7002282
• Molar Refractivity: 51.174 cm^3
• Polarizability: 19.45788 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C(lit.); 119-124°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%; 98+%
• Empirical Formula (Hill Notation): C11H8O3

DETAILS

Sigma Aldrich - 214671

Packaging
5 g in glass bottle