METHYL 2-ISOTHIOCYANATOBENZOATE

The Benzoic acid,2-isothiocyanato-, methyl ester, also known as ZINC00164763, is the organic compound with the formula C₉H₇NO₂S. Its EINECS registry number is 240-164-2. With the CAS registry number 16024-82-1, its IUPAC name is methyl 2-isothiocyanatobenzoate.

Physical properties of Benzoic acid,2-isothiocyanato-, methyl ester: (1)ACD/LogP: 4.02; (2)ACD/LogD (pH 5.5): 4.02; (3)ACD/LogD (pH 7.4): 4.02; (4)ACD/BCF (pH 5.5): 672.28; (5)ACD/BCF (pH 7.4): 672.28; (6)ACD/KOC (pH 5.5): 3677.57; (7)ACD/KOC (pH 7.4): 3677.57; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.566; (11)Molar Refractivity: 53.9 cm³; (12)Molar Volume: 165.2 cm³; (13)Surface Tension: 39 dyne/cm; (14)Density: 1.16 g/cm³; (15)Flash Point: 147.5 °C; (16)Enthalpy of Vaporization: 56.2 kJ/mol; (17)Boiling Point: 320.3 °C at 760 mmHg; (18)Vapour Pressure: 0.000321 mmHg at 25°C.

Preparation of Benzoic acid,2-isothiocyanato-, methyl ester: this chemical can be prepared by 2-amino-benzoic acid methyl ester and thiocarbonyl dichloride. This reaction will need solvent CH₂Cl₂. The reaction time is 3 hours with reaction temperature of 20 °C. The yield is about 80%.

Uses of Benzoic acid,2-isothiocyanato-, methyl ester: it can be used to produce N-ethoxythiocarbonyl-anthranilic acid methyl ester by heating. This reaction will need 16 hours. The yield is about 79%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC=CC=C1N=C=S
(2)InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3
(3)InChIKey: UNXVHBOJSCWVCD-UHFFFAOYSA-N