4-(4-isocyanatophenoxy)oxane

• ChemBase ID: 75939
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: O(C1CCOCC1)c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C12H13NO3/c14-9-13-10-1-3-11(4-2-10)16-12-5-7-15-8-6-12/h1-4,12H,5-8H2
• InChIKey: ZGNHUEWFJQLPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-isocyanatophenoxy)oxane
• IUPAC Traditional name: 4-(4-isocyanatophenoxy)oxane
• Synonyms: 4-(4-isocyanatophenoxy)tetrahydropyran; 4-[(Tetrahydro-2H-pyran-4-yl)oxy]phenyl isocyanate; 1-Isocyanato-4-[(tetrahydro-2H-pyran-4-yl)oxy]benzene; 4-(4-Isocyanatophenoxy)tetrahydro-2H-pyran 97%

Database IDs

• CAS Number: 892501-94-9
• MDL Number: MFCD09702366
• PubChem SID: 162040857
• PubChem CID: 24229521

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6863163
• LogD (pH = 7.4): 1.6863163
• Log P: 1.6863163
• Molar Refractivity: 60.0687 cm^3
• Polarizability: 22.501823 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165°C/0.5mm

Safety Information

• Storage Warning: Toxic/Harmful/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%