1-ethoxy-3-isocyanatopropane

• ChemBase ID: 27635
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C(=NCCCOCC)=O
• Canonical SMILES: CCOCCCN=C=O
• InChI: InChI=1S/C6H11NO2/c1-2-9-5-3-4-7-6-8/h2-5H2,1H3
• InChIKey: YTCZSDNDGWZYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-isocyanatopropane
• IUPAC Traditional name: 1-ethoxy-3-isocyanatopropane
• Synonyms: 1-Ethoxy-3-isocyanatopropane

Database IDs

• MDL Number: MFCD08576377
• PubChem SID: 160990942
• PubChem CID: 15430779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32717267
• LogD (pH = 7.4): 0.32717267
• Log P: 0.32717267
• Molar Refractivity: 33.9957 cm^3
• Polarizability: 13.00327 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false