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16817-32-6

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Basic Information
CAS No.: 16817-32-6
Name: 3,5-DIMETHYL-1-BENZOFURAN-2-CARBOXYLIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 16817-32-6 (3,5-DIMETHYL-1-BENZOFURAN-2-CARBOXYLIC ACID)
Formula: C11H10O3
Molecular Weight: 190.199
Synonyms: 3,5-Dimethyl-benzofuran-2-carboxylic acid ,95%;3,5-dimethyl-1-benzofuran-2-carboxylic acid(SALTDATA: FREE);3,5-diMethyl1-1-benzofuron-2-carboxylic acid
Density: 1.256g/cm3
Boiling Point: 345.1 °C at 760 mmHg
Flash Point: 162.5 °C
Risk Codes: 25
Safety: 7/8-26-36/37
PSA: 50.44000
LogP: 2.74780
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Specification

The 3,5-Dimethylbenzofuran-2-carboxylate, with CAS registry number 16817-32-6, has the systematic name of 3,5-dimethyl-1-benzofuran-2-carboxylic acid. Besides this, it is also called 2-benzofurancarboxylic acid, 3,5-dimethyl-. And the chemical formula of this chemical is C11H10O3.

Physical properties of 3,5-Dimethylbenzofuran-2-carboxylate: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.08; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 52.97 cm3; (15)Molar Volume: 151.4 cm3; (16)Polarizability: 21×10-24cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.256 g/cm3; (19)Flash Point: 162.5 °C; (20)Enthalpy of Vaporization: 62.17 kJ/mol; (21)Boiling Point: 345.1 °C at 760 mmHg; (22)Vapour Pressure: 2.4E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2oc1ccc(cc1c2C)C
(2)InChI: InChI=1/C11H10O3/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13/h3-5H,1-2H3,(H,12,13)
(3)InChIKey: CITKJMOBBHFQBZ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13/h3-5H,1-2H3,(H,12,13)
(5)Std. InChIKey: CITKJMOBBHFQBZ-UHFFFAOYSA-N