methyl 2-isothiocyanatoacetate

• ChemBase ID: 250758
• Molecular Formular: C4H5NO2S
• Molecular Mass: 131.153
• Monoisotopic Mass: 131.00409941
• SMILES: C(=S)=NCC(=O)OC
• Canonical SMILES: COC(=O)CN=C=S
• InChI: InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
• InChIKey: GOWGDPFDGIPFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanatoacetate
• IUPAC Traditional name: methyl 2-isothiocyanatoacetate
• Synonyms: 2-Isothiocyanatoacetic acid methyl ester; Methyl 2-isothiocyanatoacetate; methyl isothiocyanatoacetate; 2-异氰硫基乙酸甲酯

Database IDs

• CAS Number: 21055-37-8
• MDL Number: MFCD00041119
• Beilstein Number: 2074764
• PubChem SID: 164306668
• PubChem CID: 140795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6935274
• LogD (pH = 7.4): 0.6935274
• Log P: 0.6935274
• Molar Refractivity: 32.1828 cm^3
• Polarizability: 12.769333 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138°C/35mm
• Density: 1.210
• Refractive Index: 1.5200
• Hydrophobicity(logP): 0.725

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: 95%; 98%