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111080-50-3

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Basic Information
CAS No.: 111080-50-3
Name: 2-Ethyl-2,3-dihydrobenzofuran-2-carboxylic acid
Article Data: 5
Molecular Structure:
Molecular Structure of 111080-50-3 (2-Ethyl-2,3-dihydrobenzofuran-2-carboxylic acid)
Formula: C11H12O3
Molecular Weight: 192.214
Synonyms: 2,3-Dihydro-2-ethylbenzofuran-2-carboxylicacid;2-Ethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid;
Density: 1.218 g/cm3
Melting Point: 99-101 °C
Boiling Point: 340.188 °C at 760 mmHg
Flash Point: 135.107 °C
PSA: 46.53000
LogP: 1.85490
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Specification

The 2-Benzofurancarboxylic acid, 2-ethyl-2,3-dihydro-, with the CAS registry number 111080-50-3, is also known as 2,3-Dihydro-2-ethylbenzofuran-2-carboxylicacid. This chemical's molecular formula is C11H12O3 and molecular weight is 192.21. What's more, its systematic name is 2-ethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Physical properties of 2-Benzofurancarboxylic acid, 2-ethyl-2,3-dihydro- are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 50.76 cm3; (15)Molar Volume: 157.82 cm3; (16)Polarizability: 20.123×10-24cm3; (17)Surface Tension: 46.206 dyne/cm; (18)Density: 1.218 g/cm3; (19)Flash Point: 135.107 °C; (20)Enthalpy of Vaporization: 61.607 kJ/mol; (21)Boiling Point: 340.188 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2(Oc1ccccc1C2)CC
(2)InChI: InChI=1S/C11H12O3/c1-2-11(10(12)13)7-8-5-3-4-6-9(8)14-11/h3-6H,2,7H2,1H3,(H,12,13)
(3)InChIKey: FZFKARLLSPQFIX-UHFFFAOYSA-N