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CAS No.: | 50603-71-9 |
---|---|
Name: | 3-(METHOXYCARBONYL)-2H-CYCLOHEPTA[B]FURAN-2-ONE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C11H8O4 |
Molecular Weight: | 204.182 |
Synonyms: | 3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one;Methyl 2-oxocyclohepta[2,1-b]furan-3-carboxylate; |
Density: | 1.339 g/cm3 |
Melting Point: | 173 °C |
Boiling Point: | 480.71 °C at 760 mmHg |
Flash Point: | 262.727 °C |
Appearance: | yellow crysta |
Safety: | 22-24/25 |
PSA: | 56.51000 |
LogP: | 1.53120 |
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The 2H-Cyclohepta[b]furan-3-carboxylicacid, 2-oxo-, methyl ester, with the CAS registry number 50603-71-9, is also known as Methyl 2-oxocyclohepta[2,1-b]furan-3-carboxylate. It belongs to the product categories of Furan & Benzofuran; Oxazulanones; Tropolones & Azulenes. This chemical's molecular formula is C11H8O4 and molecular weight is 204.1788. It is yellow crystals. When you are dealing with this chemical, you should be very careful. Remember do not breathe dust and avoid contacting with skin and eyes.
Physical properties about 2H-Cyclohepta[b]furan-3-carboxylicacid, 2-oxo-, methyl ester are: (1)ACD/LogP: 0.30; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23; (8)ACD/KOC (pH 7.4): 23; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 51.562 cm3; (15)Molar Volume: 152.504 cm3; (16)Polarizability: 20.441×10-24 cm3; (17)Surface Tension: 48.19 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 262.727 °C; (20)Enthalpy of Vaporization: 74.527 kJ/mol; (21)Boiling Point: 480.71 °C at 760 mmHg; (22)Melting Point: 173 °C; (23)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)C\1=C2C(/OC/1=O)=C\C=C/C=C2
(2) InChI: InChI=1/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3
(3) InChIKey: NWECYFMGBPWBAL-UHFFFAOYAT