4-METHOXYCARBONYLPHENYL ISOTHIOCYANATE

The Benzoic acid,4-isothiocyanato-, methyl ester, with the CAS registry number 3662-78-0, is also known as Methyl p-isothiocyanatobenzoate. This chemical's molecular formula is C₉H₇NO₂S and molecular weight is 193.22. What's more, its systematic name is Methyl 4-isothiocyanatobenzoate. It is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. What's more, it should be protected from light and stored at cold temperatures.

Physical properties of Benzoic acid,4-isothiocyanato-, methyl ester are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.59; (5)ACD/BCF (pH 5.5): 314.01; (6)ACD/BCF (pH 7.4): 314.01; (7)ACD/KOC (pH 5.5): 2132.66; (8)ACD/KOC (pH 7.4): 2132.66; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 70.75 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 53.9 cm³; (15)Molar Volume: 165.2 cm³; (16)Polarizability: 21.37×10^-24 cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 143.9 °C; (20)Enthalpy of Vaporization: 55.54 kJ/mol; (21)Boiling Point: 314.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00047 mmHg at 25°C.

Uses of Benzoic acid,4-isothiocyanato-, methyl ester: it can be used to produce 4-(3-cyclohexyl-thioureido)-benzoic acid methyl ester at the ambient temperature. It will need solvent ethyl acetate and the yield is about 91%.

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 and it is irritating to eyes, respiratory system and skin. 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.

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