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39891-79-7

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Basic Information
CAS No.: 39891-79-7
Name: METHYL 1H-INDENE-3-CARBOXYLATE
Article Data: 3
Molecular Structure:
Molecular Structure of 39891-79-7 (METHYL 1H-INDENE-3-CARBOXYLATE)
Formula: C11H10O2
Molecular Weight: 174.199
Synonyms: Methyl3-indenecarboxylate;Methyl 1-indene-1-carboxylate;3-Indenecarboxylicacid, methyl ester (6CI);
Density: 1.181 g/cm3
Boiling Point: 291.7 °C at 760 mmHg
Flash Point: 118.1 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 26.30000
LogP: 1.79910
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Specification

The 1H-Indene-3-carboxylicacid, methyl ester is an organic compound with the formula C11H10O2. With the CAS registry number 39891-79-7, the systematic name of this chemical is methyl 1H-indene-3-carboxylate.

Physical properties about 1H-Indene-3-carboxylicacid, methyl ester are: (1)ACD/LogP: 2.45; (2)ACD/LogD (pH 5.5): 2.45; (3)ACD/LogD (pH 7.4): 2.45; (4)ACD/BCF (pH 5.5): 42.93; (5)ACD/BCF (pH 7.4): 42.93; (6)ACD/KOC (pH 5.5): 513.25; (7)ACD/KOC (pH 7.4): 513.25; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.578; (12)Molar Refractivity: 48.97 cm3; (13)Molar Volume: 147.4 cm3; (14)Polarizability: 19.41×10-24cm3; (15)Surface Tension: 45.1 dyne/cm; (16)Density: 1.181 g/cm3; (17)Flash Point: 118.1 °C; (18)Enthalpy of Vaporization: 53.12 kJ/mol; (19)Boiling Point: 291.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00192 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C=2c1ccccc1CC=2
(2)InChI: InChI=1/C11H10O2/c1-13-11(12)10-7-6-8-4-2-3-5-9(8)10/h2-5,7H,6H2,1H3
(3)InChIKey: MLCZDADAEVAQBF-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C11H10O2/c1-13-11(12)10-7-6-8-4-2-3-5-9(8)10/h2-5,7H,6H2,1H3
(5)Std. InChIKey: MLCZDADAEVAQBF-UHFFFAOYSA-N