ethyl 2-isothiocyanatopropanoate

• ChemBase ID: 302294
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: CCOC(=O)C(C)N=C=S
• Canonical SMILES: CC(C(=O)OCC)N=C=S
• InChI: InChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3
• InChIKey: ALJGYASQFZQQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanatopropanoate
• IUPAC Traditional name: ethyl 2-isothiocyanatopropanoate
• Synonyms: 2-Isothiocyanatopropionic acid ethyl ester; Ethyl 2-isothiocyanatopropionate; 2-异硫代氰酰丙酸乙酯

Database IDs

• CAS Number: 39574-16-8
• MDL Number: MFCD00070636
• Beilstein Number: 1723243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6190996
• LogD (pH = 7.4): 1.6190996
• Log P: 1.6190996
• Molar Refractivity: 41.4253 cm^3
• Polarizability: 16.434708 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C/1mm
• Refractive Index: 1.4925

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%