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3,5-Dimethylbenzofuran-2-carboxylate

  • Name 3,5-Dimethylbenzofuran-2-carboxylate
  • EINECSN/A
  • CAS No. 16817-32-6
  • Density1.256g/cm3
  • PSA50.44000
  • LogP2.74780
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC11H10O3
  • Boiling Point345.1 °C at 760 mmHg
  • Molecular Weight190.199
  • Flash Point162.5 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety7/8-26-36/37
  • Risk Codes25
  • Molecular Structure
    Molecular Structure of 16817-32-6 (3,5-DIMETHYL-1-BENZOFURAN-2-CARBOXYLIC ACID)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data5

3,5-Dimethylbenzofuran-2-carboxylate 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

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