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5-Benzofurancarboxylicacid,2,3-dimethyl-

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Name

5-Benzofurancarboxylicacid,2,3-dimethyl-

EINECS N/A
CAS No. 3781-93-9 Density 1.256 g/cm3
PSA 50.44000 LogP 2.74780
Solubility N/A Melting Point 240-241 °C
Formula C11H10O3 Boiling Point 368.7 °C at 760 mmHg
Molecular Weight 190.199 Flash Point 176.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3781-93-9 (2,3-DIMETHYLBENZOFURAN-5-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

2,3-Dimethyl-1-benzofuran-5-carboxylic acid;

 

5-Benzofurancarboxylicacid,2,3-dimethyl- Specification

The 5-Benzofurancarboxylicacid,2,3-dimethyl- with CAS registry number of 3781-93-9 belongs to the class of Pharmaceutical Intermediatesis. The IUPAC name is 2,3-Dimethyl-1-benzofuran-5-carboxylic acid. In addition, the formula is C11H10O3 and the molecular weight is 190.2.

Physical properties about this chemical are: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 8.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 66.6; (8)ACD/KOC (pH 7.4): 1.87; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.44 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: 176.8 °C; (20)Enthalpy of Vaporization: 64.93 kJ/mol ; (21)Boiling Point: 368.7 °C at 760 mmHg; (22)Vapour Pressure: 4.36E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2c(cc1)oc(C)c2C
(2)InChI: InChI=1/C11H10O3/c1-6-7(2)14-10-4-3-8(11(12)13)5-9(6)10/h3-5H,1-2H3,(H,12,13)
(3)InChIKey: IEVYFTRORXVVLS-UHFFFAOYAW

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