2-(isocyanatomethyl)oxolane

• ChemBase ID: 27636
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=NCC1OCCC1)=O
• Canonical SMILES: O=C=NCC1CCCO1
• InChI: InChI=1S/C6H9NO2/c8-5-7-4-6-2-1-3-9-6/h6H,1-4H2
• InChIKey: PCPJIDFJVZWDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isocyanatomethyl)oxolane
• IUPAC Traditional name: 2-(isocyanatomethyl)oxolane
• Synonyms: 2-(Isocyanatomethyl)tetrahydrofuran

Database IDs

• CAS Number: 51998-05-1
• MDL Number: MFCD09901270
• PubChem SID: 160990943
• PubChem CID: 18467517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3759695
• LogD (pH = 7.4): 0.3759695
• Log P: 0.3759695
• Molar Refractivity: 31.5929 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

• Boiling Point: 195°C/760mmHg

Safety Information

• Storage Warning: IRRITANT, TOXIC
• TSCA Listed: false