4-Ethylbenzoyl chloride

The Benzoyl chloride,4-ethyl-, with the CAS registry number 16331-45-6 and EINECS registry number 240-404-6, has the systematic name of 4-ethylbenzoyl chloride. It is a kind of clear light yellow to yellow liquid, and belongs to the following product categories: Acid Halides; Carbonyl Compounds; Organic Building Blocks. And the molecular formula of the chemical is C₉H₉ClO.

The characteristics of Benzoyl chloride,4-ethyl- are as followings: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 159.47; (6)ACD/BCF (pH 7.4): 159.47; (7)ACD/KOC (pH 5.5): 1313.08; (8)ACD/KOC (pH 7.4): 1313.08; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 46.04 cm³; (15)Molar Volume: 148.6 cm³; (16)Polarizability: 18.25×10^-24cm³; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.134 g/cm³; (19)Flash Point: 99.6 °C; (20)Enthalpy of Vaporization: 47.22 kJ/mol; (21)Boiling Point: 235.4 °C at 760 mmHg; (22)Vapour Pressure: 0.05 mmHg at 25°C.

Uses of Benzoyl chloride,4-ethyl-: It can react with glutamic acid to produce 2-(4-ethyl-benzoylamino)-pentanedioic acid. This reaction will need reagent 1N NaOH, and the menstruum H₂O. The reaction time is 4 hours with temperature of 15-20°C, and the yield is about 88.6%.    

You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Avoid contact with eyes; Wear suitable protective clothing, gloves and eye/face protection; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)c1ccc(cc1)CC
(2)InChI: InChI=1/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
(3)InChIKey: AVTLLLZVYYPGFX-UHFFFAOYAB