Carbonochloridic acid,2-ethylhexyl ester

The 2-Ethylhexyl chloroformate, with the CAS registry number 24468-13-1 and EINECS registry number 246-278-9, has the systematic name of 2-ethylhexyl carbonochloridate. And the molecular formula of this chemical is C₉H₁₇ClO₂. It is a kind of colorless to light yellow colored liquid, and belongs to the following product categories: Chloroformates; API intermediates; Acid Halides; Carbonyl Compounds; Organic Building Blocks. In addition, it is ususally used as evocating agent.

The physical properties of 2-Ethylhexyl chloroformate are as following: (1)ACD/LogP: 4.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.44; (4)ACD/LogD (pH 7.4): 4.44; (5)ACD/BCF (pH 5.5): 1405.34; (6)ACD/BCF (pH 7.4): 1405.34; (7)ACD/KOC (pH 5.5): 6234.19; (8)ACD/KOC (pH 7.4): 6234.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 50.32 cm³; (15)Molar Volume: 192.3 cm³; (16)Polarizability: 19.95×10^-24cm³; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 1.001 g/cm³; (19)Flash Point: 81.7 °C; (20)Enthalpy of Vaporization: 44.04 kJ/mol; (21)Boiling Point: 204.1 °C at 760 mmHg; (22)Vapour Pressure: 0.268 mmHg at 25°C.

Uses of 2-Ethylhexyl chloroformate: It can react with benzene-1,4-diol to produce carbonic acid 2-ethyl-hexyl ester 4-hydroxy-phenyl ester. This reaction will need reagent 4-dimethylaminopyridine, pyridine, and the solvent ethyl acetate. The reaction time is 24 hours with ambient temperature, and the yield is about 62%.

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and may also cause burns. 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; Take off immediately all contaminated clothing; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)OCC(CCCC)CC
(2)InChI: InChI=1/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
(3)InChIKey: RTGLJCSUKOLTEM-UHFFFAOYAD

The toxicity data is as follows: