4-isocyanato-4-phenyloxane

• ChemBase ID: 87385
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: O1CCC(c2ccccc2)(CC1)N=C=O
• Canonical SMILES: O=C=NC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H13NO2/c14-10-13-12(6-8-15-9-7-12)11-4-2-1-3-5-11/h1-5H,6-9H2
• InChIKey: HKKGHFQAYVPNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-4-phenyloxane
• IUPAC Traditional name: 4-isocyanato-4-phenyloxane
• Synonyms: 4-Isocyanato-4-phenyltetrahydro-2H-pyran; 4-Phenyltetrahydro-2H-pyran-4-yl isocyanate 97%; 4-isocyanato-4-phenyltetrahydropyran

Database IDs

• CAS Number: 941717-02-8
• MDL Number: MFCD11506354
• PubChem SID: 162074488
• PubChem CID: 33589534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5668083
• LogD (pH = 7.4): 1.5668083
• Log P: 1.5668083
• Molar Refractivity: 56.3159 cm^3
• Polarizability: 21.82877 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%