ethyl 2-isocyanato-4-(methylsulfanyl)butanoate

• ChemBase ID: 302314
• Molecular Formular: C8H13NO3S
• Molecular Mass: 203.25872
• Monoisotopic Mass: 203.06161428
• SMILES: CCOC(=O)C(CCSC)N=C=O
• Canonical SMILES: CSCCC(C(=O)OCC)N=C=O
• InChI: InChI=1S/C8H13NO3S/c1-3-12-8(11)7(9-6-10)4-5-13-2/h7H,3-5H2,1-2H3
• InChIKey: IWXRXGRHXXLVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanato-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: ethyl 2-isocyanato-4-(methylsulfanyl)butanoate
• Synonyms: 2-Isocyanato-4-(methylthio)butyric acid ethyl ester; Ethyl 2-isocyanato-4-(methylthio)butyrate; 2-异氰酰-4-(甲基硫代)丁酸乙酯

Database IDs

• CAS Number: 64505-12-0
• MDL Number: MFCD00078433
• Beilstein Number: 1710840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1582584
• LogD (pH = 7.4): 1.1582584
• Log P: 1.1582584
• Molar Refractivity: 50.5231 cm^3
• Polarizability: 19.853312 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155°C/24mm
• Refractive Index: 1.4780

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%