4-(isocyanatomethyl)oxane

• ChemBase ID: 89729
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O1CCC(CN=C=O)CC1
• Canonical SMILES: O=C=NCC1CCOCC1
• InChI: InChI=1S/C7H11NO2/c9-6-8-5-7-1-3-10-4-2-7/h7H,1-5H2
• InChIKey: XCDQATXIFBTOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isocyanatomethyl)oxane
• IUPAC Traditional name: 4-(isocyanatomethyl)oxane
• Synonyms: 4-(isocyanatomethyl)tetrahydropyran; (Tetrahydro-2H-pyran-4-yl)methyl isocyanate; 4-(Isocyanatomethyl)oxane; 4-(Isocyanatomethyl)tetrahydro-2H-pyran

Database IDs

• CAS Number: 934570-48-6
• MDL Number: MFCD09817556
• PubChem SID: 162076586
• PubChem CID: 24229748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37916732
• LogD (pH = 7.4): 0.37916732
• Log P: 0.37916732
• Molar Refractivity: 36.6317 cm^3
• Polarizability: 14.11956 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-115°C/20mm

Safety Information

• Storage Warning: Flammable/Toxic/Harmful/Keep Cold/Store under Argon

Product Information

• Purity: 95%