3-(isocyanatomethyl)oxolane

• ChemBase ID: 278937
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=NCC1COCC1)=O
• Canonical SMILES: O=C=NCC1COCC1
• InChI: InChI=1S/C6H9NO2/c8-5-7-3-6-1-2-9-4-6/h6H,1-4H2
• InChIKey: RGWWNWXLGWYJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isocyanatomethyl)oxolane
• IUPAC Traditional name: 3-(isocyanatomethyl)oxolane
• Synonyms: 3-(isocyanatomethyl)oxolane

Database IDs

• MDL Number: MFCD18269722
• PubChem SID: 164334847
• PubChem CID: 54595046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.023844624
• LogD (pH = 7.4): -0.023844624
• Log P: -0.023844624
• Molar Refractivity: 31.9319 cm^3
• Polarizability: 12.294403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%