Triethyl orthobenzoate

The Triethyl orthobenzoate, with the CAS registry number 1663-61-2 and EINECS registry number 216-771-3, has the systematic name of (triethoxymethyl)benzene. And the molecular formula of this chemical is C₁₃H₂₀O₃. It is a kind of clear colorless liquid, and belongs to the following product categories: Acids and Derivatives; Acetals/Ketals/Ortho Esters; Organic Building Blocks; Oxygen Compounds.

The physical properties of Triethyl orthobenzoate are as following: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 6243.48; (6)ACD/BCF (pH 7.4): 6243.48; (7)ACD/KOC (pH 5.5): 18128.34; (8)ACD/KOC (pH 7.4): 18128.34; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.69 Ų; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 63.77 cm³; (15)Molar Volume: 224.7 cm³; (16)Polarizability: 25.28×10^-24cm³; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.998 g/cm³; (19)Flash Point: 96.7 °C; (20)Enthalpy of Vaporization: 45.76 kJ/mol; (21)Boiling Point: 240 °C at 760 mmHg; (22)Vapour Pressure: 0.0602 mmHg at 25°C.

Preparation of Triethyl orthobenzoate: This chemical can be prepared by trichloromethyl-benzene and ethanol; sodium salt. The reaction will need solvent ethanol. The reaction time is 27 hours with heating, and the yield is about 71%. 

Uses of Triethyl orthobenzoate: It can react with malononitrile to produce (a-ethoxy-benzylidene)-malononitrile. This reaction will need reagent Ac₂O. The reaction time is 2 hours with heating, and the yield is about 63%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O(CC)C(OCC)(OCC)c1ccccc1
(2)InChI: InChI=1/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
(3)InChIKey: BQFPCTXLBRVFJL-UHFFFAOYAD