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CAS No.: | 21055-37-8 |
---|---|
Name: | METHYL 2-ISOTHIOCYANATOACETATE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C4H5NO2S |
Molecular Weight: | 131.155 |
Synonyms: | Aceticacid, isothiocyanato-, methyl ester (6CI,8CI,9CI);2-(Isothiocyanato)aceticacid methyl ester;Isothiocyanatoacetic acid methyl ester;Methyl2-isothiocyanatoacetate;Methyl isothiocyanatoacetate;NSC 218418;AC1L3HPQ;AC1Q445G;CID140795;NSC218418;ZINC01755266; |
EINECS: | -0 |
Density: | 1.16 g/cm3 |
Boiling Point: | 193.9 °C at 760 mmHg |
Flash Point: | 71.1 °C |
Appearance: | beige liquid, irritating odor |
Hazard Symbols: | T |
Risk Codes: | 20/21/22-34-42 |
Safety: | 26-36/37/39 |
Transport Information: | UN 2927 |
PSA: | 70.75000 |
LogP: | 0.26220 |
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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: 70.75Å2; (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