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82584-78-9

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Basic Information
CAS No.: 82584-78-9
Name: METHYL 4-OXO-4,5,6,7-TETRAHYDRO-1-BENZOFURAN-3-CARBOXYLATE
Article Data: 12
Molecular Structure:
Molecular Structure of 82584-78-9 (METHYL 4-OXO-4,5,6,7-TETRAHYDRO-1-BENZOFURAN-3-CARBOXYLATE)
Formula: C10H10O4
Molecular Weight: 194.184
Synonyms: Methyl 4,5,6,7-tetrahydro-4-oxo-3-benzofurancarboxylate;
Density: 1.265 g/cm3
Melting Point: 104-106
Boiling Point: 339.849 °C at 760 mmHg
Flash Point: 159.335 °C
Hazard Symbols: IrritantXi
PSA: 56.51000
LogP: 1.58520
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Specification

The 3-Benzofurancarboxylicacid, 4,5,6,7-tetrahydro-4-oxo-, methyl ester, with the CAS registry number 82584-78-9, is also known as Methyl 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate. This chemical's molecular formula is C10H10O4 and molecular weight is 194.184. What's more, its systematic name is called Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. 

Physical properties about 3-Benzofurancarboxylicacid, 4,5,6,7-tetrahydro-4-oxo-, methyl ester are: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 190; (8)ACD/KOC (pH 7.4): 190; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.51 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 47.242 cm3; (15)Molar Volume: 153.447 cm3; (16)Surface Tension: 44.739 dyne/cm; (17)Density: 1.265 g/cm3; (18)Flash Point: 159.335 °C; (19)Enthalpy of Vaporization: 58.334 kJ/mol; (20)Boiling Point: 339.849 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C; (22)Melting Point: 104-106 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1c(occ1C(=O)OC)CCC2
(2) InChI: InChI=1/C10H10O4/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h5H,2-4H2,1H3
(3) InChIKey: ZUJPFGJZTCKZGG-UHFFFAOYAT