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| CAS No.: | 18967-35-6 |
|---|---|
| Name: | METHYL 3-ISOTHIOCYANATOPROPIONATE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C5H7NO2S |
| Molecular Weight: | 145.182 |
| Synonyms: | Propionicacid, 3-isothiocyanato-, methyl ester (6CI,8CI);Methyl3-isothiocyanatopropionate; |
| EINECS: | -0 |
| Density: | 1.12 g/cm3 |
| Boiling Point: | 226 °C at 760 mmHg |
| Flash Point: | 90.5 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.; |
| Risk Codes: | 20/21/22 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 70.75000 |
| LogP: | 0.65230 |
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Specification
The Propanoic acid,3-isothiocyanato-, methyl ester, with the CAS registry number 18967-35-6, is also known as Methyl N-(thioxomethylene)-β-alaninate. This chemical's molecular formula is C5H7NO2S and molecular weight is 145.18. What's more, both its IUPAC name and systematic name are the same which is called Methyl 3-isothiocyanatopropanoate. It should be kept in a ventilated and dry place.
Physical properties about Propanoic acid,3-isothiocyanato-, methyl ester are: (1) ACD/LogP: 1.21; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.21; (4) ACD/LogD (pH 7.4): 1.21; (5) ACD/BCF (pH 5.5): 4.87; (6) ACD/BCF (pH 7.4): 4.87; (7) ACD/KOC (pH 5.5): 108.07; (8) ACD/KOC (pH 7.4): 108.07; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 70.75 Å2; (13) Index of Refraction: 1.5; (14) Molar Refractivity: 38.02 cm3; (15) Molar Volume: 129 cm3; (16) Surface Tension: 34.6 dyne/cm; (17) Density: 1.12 g/cm3; (18) Flash Point: 90.5 °C; (19) Enthalpy of Vaporization: 46.26 kJ/mol; (20) Boiling Point: 226 °C at 760 mmHg; (21) Vapour Pressure: 0.0837 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is toxic by inhalation, in contact with skin and if swallowed. It may cause cancer. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should 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)CC/N=C=S
(2) InChI: InChI=1/C5H7NO2S/c1-8-5(7)2-3-6-4-9/h2-3H2,1H3
(3) InChIKey: VLIJIUDWAKBKSO-UHFFFAOYAW