Butanoic acid,4-chloro-4-oxo-, methyl ester (1490-25-1)

The CAS register number of Methyl 4-chloro-4-oxobutanoate is 1490-25-1. It also can be called as 3-(Carbomethoxy)propionyl chloride and the systematic name about this chemical is Butanoic acid, 4-chloro-4-oxo-, methyl ester. Its molecular formula is C₅H₇ClO₃ and molecular weight is 150.56.

Physical properties about Methyl 4-chloro-4-oxobutanoate are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.1; (6)ACD/BCF (pH 7.4): 2.1; (7)ACD/KOC (pH 5.5): 59.13; (8)ACD/KOC (pH 7.4): 59.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37Ų; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 31.86 cm³; (15)Molar Volume: 123 cm³; (16)Surface Tension: 35 dyne/cm; (17)Density: 1.223 g/cm³; (18)Flash Point: 73.9 °C; (19)Enthalpy of Vaporization: 44.05 kJ/mol; (20)Boiling Point: 204.3 °C at 760 mmHg; (21)Vapour Pressure: 0.266 mmHg at 25°C.

Uses of Methyl 4-chloro-4-oxobutanoate: It reacts with 2-hexadecyl-thiophene to get 4-(5-hexadecyl-[2]thienyl)-4-oxo-butyric acid methyl ester. This reaction needs solvent benzene. The reaction time is 2 hours. The yield is 65 %.

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

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC)CCC(Cl)=O
2.InChI: InChI=1/C5H7ClO3/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3
3.InChIKey: SRXOJMOGPYFZKC-UHFFFAOYAB
4.Std. InChI: InChI=1S/C5H7ClO3/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3