TRANS-3-CHLOROACRYLIC ACID

The trans-3-Chloroacrylic acid, with the CAS registry number 2345-61-1 and EINECS registry number 219-070-0, has the systematic name of (2E)-3-chloroprop-2-enoic acid. It belongs to the following product categories: C1 to C5; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C₃H₃ClO₂.

The characteristics of trans-3-Chloroacrylic acid are as followings: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.37; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 22.41 cm³; (15)Molar Volume: 77.6 cm³; (16)Polarizability: 8.88×10^-24cm³; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.371 g/cm³; (19)Flash Point: 70.1 °C; (20)Enthalpy of Vaporization: 47.23 kJ/mol; (21)Boiling Point: 192.3 °C at 760 mmHg; (22)Vapour Pressure: 0.216 mmHg at 25°C. 

Uses of trans-3-Chloroacrylic acid: It can react with Ethyl 2,3-Dihydro-2-ethoxycarbonylmethylene-5-methyl-6H-1,3-thiazine-4-carboxylate to produce 3-methyl-6-oxo-2H,6H-pyrido[2,1-b][1,3]thiazine-4,9-dicarboxylic acid diethyl ester. This reaction will need reagent PCl₃, and the menstruum dioxane and benzene. The reaction time is 3 hours with heating, and the yield is about 34%. 

 
You should be cautious while dealing with this chemical. It may cause burns, and irritates to eyes, respiratory system. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; 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: Cl[C@H]=CC(=O)O
(2)InChI: InChI=1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
(3)InChIKey: MHMUCYJKZUZMNJ-OWOJBTEDBE

The toxicity data is as follows: