8-acetyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 139640
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: CC(=O)c1c(ccc2c1oc(=O)cc2)O
• Canonical SMILES: O=c1ccc2c(o1)c(C(=O)C)c(cc2)O
• InChI: InChI=1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3
• InChIKey: XWYMACPLPPQCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 8-acetyl-7-hydroxychromen-2-one
• Synonyms: 8-Acetyl-7-hydroxycoumarin; 8-乙酰基-7-羟基香豆素

Database IDs

• CAS Number: 6748-68-1
• MDL Number: MFCD00270162
• PubChem SID: 162233888; 24882340
• PubChem CID: 5411574

CALCULATED PROPERTIES

• Acid pKa: 7.605402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.684074
• LogD (pH = 7.4): 1.479139
• Log P: 1.6874418
• Molar Refractivity: 53.9323 cm^3
• Polarizability: 20.07741 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.); 167-171°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 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; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8O4

DETAILS

Sigma Aldrich - 630756

Packaging
1 g in glass bottle