4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

The Benzoic acid,4-isothiocyanato-, ethyl ester is an organic compound with the formula C₁₀H₉NO₂S. The IUPAC name of this chemical is ethyl 4-isothiocyanatobenzoate. With the CAS registry number 1205-06-7, it is also named as 4-Ethoxycarbonylphenyl isothiocyanate. The product's category is Phenyls & Phenyl-Het. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzoic acid,4-isothiocyanato-, ethyl ester are: (1)ACD/LogP: 4.12; (2)ACD/LogD (pH 5.5): 4.12; (3)ACD/LogD (pH 7.4): 4.12; (4)ACD/BCF (pH 5.5): 795.75; (5)ACD/BCF (pH 7.4): 795.75; (6)ACD/KOC (pH 5.5): 4149.31; (7)ACD/KOC (pH 7.4): 4149.31; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 70.75 Å²; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 58.51 cm³; (13)Molar Volume: 181.3 cm³; (14)Polarizability: 23.19×10^-24cm³; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.14 g/cm³; (17)Flash Point: 151.9 °C; (18)Enthalpy of Vaporization: 56.98 kJ/mol; (19)Boiling Point: 327.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000201 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-amino-benzoic acid ethyl ester and thiocarbonyl dichloride. This reaction will need reagent chloroform, water.

Uses of Benzoic acid,4-isothiocyanato-, ethyl ester: it can be used to produce 4-(3-carbamoyl-4,5-dioxo-2-thioxo-pyrrolidin-1-yl)-benzoic acid ethyl ester at ambient temperature. It will need solvent dimethylformamide with reaction time of 10 hours. The yield is about 87%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/c1ccc(cc1)C(=O)OCC
(2)InChI: InChI=1/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
(3)InChIKey: MLOJHUCMCKBDLV-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
(5)Std. InChIKey: MLOJHUCMCKBDLV-UHFFFAOYSA-N