2,3-DIHYDROBENZOFURAN-7-CARBOXYLIC ACID

The 7-Benzofurancarboxylicacid, 2,3-dihydro-, with the CAS registry number 35700-40-4, has the systematic name of 2,3-dihydrobenzofuran-7-carboxylic acid. It is a kind of irritant chemical, and the molecular formula of the chemical is C₉H₈O₃.

The characteristics of 7-Benzofurancarboxylicacid, 2,3-dihydro- are as followings: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.195; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.359; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 46.53 Ų; (12)Index of Refraction: 1.61; (13)Molar Refractivity: 42.351 cm³; (14)Molar Volume: 122.097 cm³; (15)Polarizability: 16.789×10^-24cm³; (16)Surface Tension: 60.265 dyne/cm; (17)Density: 1.345 g/cm³; (18)Flash Point: 139.647 °C; (19)Enthalpy of Vaporization: 60.506 kJ/mol; (20)Boiling Point: 330.618 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 7-Benzofurancarboxylicacid, 2,3-dihydro-: This chemical can be prepared by 2,3-dihydro-benzofuran and carbon dioxide. The reaction will need reagent BuLi and TMEDA, and the menstruum cyclohexane. And the yield is about 62%. 

Uses of 7-Benzofurancarboxylicacid, 2,3-dihydro-: It can react with methyllithium to produce 1-(2,3-dihydro-benzofuran-7-yl)-ethanone. This reaction will need reagent diethyl ether. The reaction time is 18 hours with anbient temperature, and the yield is about 76%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2c(c(c1)C(=O)O)OCC2
(2)InChI: InChI=1/C9H8O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2,(H,10,11)
(3)InChIKey: UHXBMSNEECJPSX-UHFFFAOYAA