Methyl 4-chloro-3-oxo-butanoate

The Butanoic acid,4-chloro-3-oxo-, methyl ester, with the CAS registry number 32807-28-6, is also known as 4-Chloro-3-oxobutanoic acid methyl ester. It belongs to the product categories of Halogen compounds; Organic acids; C2 to C5; Carbonyl Compounds;Esters; Aliphatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 251-230-5. This chemical's molecular formula is C₅H₇ClO₃ and molecular weight is 150.56. What's more, its systematic name is methyl 4-chloro-3-oxobutanoate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is used as intermediates in organic synthesis.

Physical properties of Butanoic acid,4-chloro-3-oxo-, methyl ester are: (1)ACD/LogP: -0.279; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.28; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.79; (8)ACD/KOC (pH 7.4): 16.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 31.867 cm³; (15)Molar Volume: 123.056 cm³; (16)Polarizability: 12.633×10^-24cm³; (17)Surface Tension: 35.0 dyne/cm; (18)Density: 1.224 g/cm³; (19)Flash Point: 102.778 °C; (20)Enthalpy of Vaporization: 46.559 kJ/mol; (21)Boiling Point: 228.984 °C at 760 mmHg; (22)Vapour Pressure: 0.071 mmHg at 25°C.

Preparation of Butanoic acid,4-chloro-3-oxo-, methyl ester: this chemical can be prepared by chloroacetic acid methyl ester at the temperature of 30-35 °C. This reaction will need reagent magnesium and solvent tetrahydrofuran with the reaction time of 7 hours. The yield is about 41%.

Uses of Butanoic acid,4-chloro-3-oxo-, methyl ester: it can be used to produce Methyl 4-chloro-3-hydroxybutanoate at the ambient temperature. It will need reagents NAD, 2-propanol and solvents H₂O, hexane. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)CC(=O)OC
(2)Std. InChI: InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
(3)Std. InChIKey: HFLMYYLFSNEOOT-UHFFFAOYSA-N

The toxicity data is as follows: