4-Chlorobutyl acetate

The 4-Chlorobutyl acetate, with the CAS registry number 6962-92-1 and EINECS registry number 6962-92-1, is also called 1-Butanol, 4-chloro-, 1-acetate. It is a kind of clear colorless liquid, and belongs to the following product categories: C6 to C7; Carbonyl Compounds; Esters. And the molecular formula of this chemical is C₆H₁₁ClO₂.

The physical properties of 4-Chlorobutyl acetate are as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.53; (6)ACD/BCF (pH 7.4): 9.53; (7)ACD/KOC (pH 5.5): 174.76; (8)ACD/KOC (pH 7.4): 174.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 36.47 cm³; (15)Molar Volume: 142.4 cm³; (16)Polarizability: 14.45×10^-24cm³; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 1.057 g/cm³; (19)Flash Point: 64.4 °C; (20)Enthalpy of Vaporization: 43.11 kJ/mol; (21)Boiling Point: 194.9 °C at 760 mmHg; (22)Vapour Pressure: 0.432 mmHg at 25°C.

Preparation of 4-Chlorobutyl acetate: This chemical can be prepared by tetrahydrofuran and acetyl chloride. The reaction will need solvent acetonitrile. The reaction time is 24 hours with temperature of 62°C, and the yield is about 81%. 

Uses of 4-Chlorobutyl acetate: It can react with acetic acid; potassium salt to produce 1,4-diacetoxy-butane. This reaction will need reagent polyethylene glycol 400. The reaction time is 8 hours with temperature of 100-110°C, and the yield is about 78%.   

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful if swallowed. 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: ClCCCCOC(=O)C
(2)InChI: InChI=1/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
(3)InChIKey: PYLDCZJUHYVOAF-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1700mg/kg (1700mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH LIVER: OTHER CHANGES	Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 26, Pg. 17, 1980.