2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

The Benzoic acid,2-isothiocyanato-, ethyl ester, with the CAS registry number 99960-09-5, is also known as 2-Ethoxycarbonylphenyl isothiocyanate, 99%. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₁₀H₉NO₂S and molecular weight is 207.25. Its systematic name is called ethyl 2-isothiocyanatobenzoate.

Physical properties of Benzoic acid,2-isothiocyanato-, ethyl ester: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.55; (4)ACD/LogD (pH 7.4): 4.55; (5)ACD/BCF (pH 5.5): 1703.63; (6)ACD/BCF (pH 7.4): 1703.63; (7)ACD/KOC (pH 5.5): 7155.1; (8)ACD/KOC (pH 7.4): 7155.1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 58.51 cm³; (14)Molar Volume: 181.3 cm³; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.14 g/cm³; (17)Flash Point: 155.2 °C; (18)Enthalpy of Vaporization: 57.58 kJ/mol; (19)Boiling Point: 333 °C at 760 mmHg; (20)Vapour Pressure: 0.00014 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It can cause burns. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). 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 protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\c1ccccc1C(=O)OCC
(2)InChI: InChI=1/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3
(3)InChIKey: TYEPWLJHQLYWSR-UHFFFAOYAO