-
Name
3-ACETYL CYCLOHEPTA[B]FURAN-2-ONE
- EINECS
- CAS No. 22460-76-0
- Article Data6
- CAS DataBase
- Density 1.28 g/cm3
- Solubility
- Melting Point 206-207 °C
- Formula C11H8O3
- Boiling Point 522.2 °C at 760 mmHg
- Molecular Weight 188.183
- Flash Point 241 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Acetyl-2-oxocyclohepta[2,1-b]furan;
- PSA 47.28000
- LogP 1.94720
2H-Cyclohepta[b]furan-2-one,3-acetyl- Specification
The 2H-Cyclohepta[b]furan-2-one,3-acetyl-, with the CAS registry number of 22460-76-0, is also known as 3-Acetyl-2-oxocyclohepta[2,1-b]furan. It belongs to the product category of Furan&Benzofuran. This chemical's molecular formula is C11H8O3 and molecular weight is 188.17942. What's more, its systematic name is 3-Acetyl-2H-cyclohepta[b]furan-2-one.
Physical properties about the 2H-Cyclohepta[b]furan-2-one,3-acetyl- are: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.04; (8)ACD/KOC (pH 7.4): 23.04; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 49.81 cm3; (15)Molar Volume: 146.2 cm3; (16)Surface Tension: 46.2 dyne/cm; (17)Density: 1.28 g/cm3; (18)Flash Point: 241 °C; (19)Enthalpy of Vaporization: 79.56 kJ/mol; (20)Boiling Point: 522.2 °C at 760 mmHg; (21)Vapour Pressure: 5.28E-11 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce (1-Acetyl-azulen-2-yl)-acetic acid methyl ester. The reaction temperature is 160 - 190 °C. The yield is about 70 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C\1=C2C(/OC/1=O)=C\C=C/C=C2)C
(2) InChI: InChI=1/C11H8O3/c1-7(12)10-8-5-3-2-4-6-9(8)14-11(10)13/h2-6H,1H3
(3) InChIKey: BJIJSMSRDUPLIK-UHFFFAOYAC
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