methyl 3-isothiocyanatopropanoate

• ChemBase ID: 51998
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: C(=O)(CCN=C=S)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-isothiocyanatopropionate

Database IDs

• CAS Number: 18967-35-6
• MDL Number: MFCD00041129
• PubChem SID: 162056761
• 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: 40°C/1.5mm
• Density: 1.18

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%