methyl 3-isothiocyanatopropanoate

• ChemBase ID: 253474
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: C(=S)=NCCC(=O)OC
• Canonical SMILES: S=C=NCCC(=O)OC
• InChI: InChI=1S/C5H7NO2S/c1-8-5(7)2-3-6-4-9/h2-3H2,1H3
• InChIKey: VLIJIUDWAKBKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isothiocyanatopropanoate
• IUPAC Traditional name: methyl 3-isothiocyanatopropanoate
• Synonyms: methyl 3-isothiocyanatopropanoate; 3-Isothiocyanatopropionic acid methyl ester; Methyl 3-isothiocyanatopropionate; 3-异氰硫基丙酸甲酯

Database IDs

• CAS Number: 18967-35-6
• MDL Number: MFCD00041129
• Beilstein Number: 1704701
• PubChem SID: 164309384
• PubChem CID: 140454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93054014
• LogD (pH = 7.4): 0.93054014
• Log P: 0.93054014
• Molar Refractivity: 36.8822 cm^3
• Polarizability: 14.600191 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92°C/10mm
• Density: 1.180
• Refractive Index: 1.5130
• Hydrophobicity(logP): 1.054

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%; 99%