Methyl 4-chlorocarbonylbenzoate

The Methyl 4-chlorocarbonylbenzoate is an organic compound with the formula C₉H₇ClO₃. The IUPAC name of this chemical is methyl 4-carbonochloridoylbenzoate. With the CAS registry number 7377-26-6, it is also named as 4-(Chlorocarbonyl)-benzoic acid methyl ester. The product's categories are APIs Intermediate; Benzoic Acid. Besides, it is a slight yellow to white solid, which should be stored in a closed cool and dry place.

Physical properties about Methyl 4-chlorocarbonylbenzoate are: (1)ACD/LogP: 2.62; (2)ACD/LogD (pH 5.5): 2.62; (3)ACD/LogD (pH 7.4): 2.62; (4)ACD/BCF (pH 5.5): 57.32; (5)ACD/BCF (pH 7.4): 57.32; (6)ACD/KOC (pH 5.5): 631.22; (7)ACD/KOC (pH 7.4): 631.22; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.37 Ų; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 48.27 cm³; (13)Molar Volume: 153.7 cm³; (14)Polarizability: 19.13×10^-24cm³; (15)Surface Tension: 44 dyne/cm; (16)Density: 1.291 g/cm³; (17)Flash Point: 127.3 °C; (18)Enthalpy of Vaporization: 53.13 kJ/mol; (19)Boiling Point: 291.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00191 mmHg at 25°C.

Preparation: this chemical can be prepared by terephthalic acid monomethyl ester. This reaction will need reagent SO₂Cl and DMF. The reaction time is 3 hours bt heating.

Uses of Methyl 4-chlorocarbonylbenzoate: it can be used to produce 4-(2,5-dimethoxy-3,4-dimethyl-benzoyl)-benzoic acid methyl ester by heating. It will need reagent SnCl₄ and solvent CH₂Cl₂. The yield is about 77%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical can cause burns. When you are using it, wear suitable gloves and eye/face protection and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)c1ccc(C(=O)OC)cc1
(2)InChI: InChI=1/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3
(3)InChIKey: CVXXHXPNTZBZEL-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3
(5)Std. InChIKey: CVXXHXPNTZBZEL-UHFFFAOYSA-N