4-isocyanatooxane

• ChemBase ID: 282980
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=NC1CCOCC1)=O
• Canonical SMILES: O=C=NC1CCOCC1
• InChI: InChI=1S/C6H9NO2/c8-5-7-6-1-3-9-4-2-6/h6H,1-4H2
• InChIKey: AAWBYOPQSPDPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatooxane
• IUPAC Traditional name: 4-isocyanatooxane
• Synonyms: 4-isocyanatooxane

Database IDs

• MDL Number: MFCD14529283
• PubChem SID: 180668511
• PubChem CID: 51711953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08143344
• LogD (pH = 7.4): -0.08143343
• Log P: -0.08143343
• Molar Refractivity: 31.8137 cm^3
• Polarizability: 12.294403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%; 98%