METHYL 2-ISOTHIOCYANATOACETATE

The Acetic acid,2-isothiocyanato-, methyl ester with CAS registry number of 21055-37-8 is also known as 2-(Isothiocyanato)aceticacid methyl ester. The IUPAC name is Methyl 2-isothiocyanatoacetate. This chemical is a beige liquid which has irritating odor and should be stored in sealed containers in cool, dry place and away from water, alcohol, amine andoxidizing agents. In addition, the formula is C₄H₅NO₂S and the molecular weight is 131.15.

Physical properties about Acetic acid,2-isothiocyanato-, methyl ester are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.63; (6)ACD/BCF (pH 7.4): 3.63; (7)ACD/KOC (pH 5.5): 87.52; (8)ACD/KOC (pH 7.4): 87.52; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 70.75Ų; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 33.41 cm³; (15)Molar Volume: 112.8 cm³; (16)Polarizability: 13.24×10^-24cm³; (17)Surface Tension: 35 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 43.01 kJ/mol; (21)Boiling Point: 193.9 °C at 760 mmHg; (22)Vapour Pressure: 0.454 mmHg at 25 °C.

Uses of Acetic acid,2-isothiocyanato-, methyl ester: it is used to produce (3-Phenyl-thioureido)-acetic acid methyl ester by reaction with aniline. The reaction occurs with reagent diethyl ether at ambient temperature. The yield is about 93%.

When you are using this chemical, please be cautious about it. As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. What's more, it may cause burns and sensitisation by inhalation. During using it, wear suitable protective clothing, 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: O=C(OC)C/N=C=S
2. InChI: InChI=1/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
3. InChIKey: GOWGDPFDGIPFIK-UHFFFAOYAX
4. Std. InChI: InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
5. Std. InChIKey: GOWGDPFDGIPFIK-UHFFFAOYSA-N