1-(benzyloxy)-4-isocyanatobenzene

• ChemBase ID: 82060
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: O(c1ccc(cc1)N=C=O)Cc1ccccc1
• Canonical SMILES: O=C=Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: HFIHSWMJFCMLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-isocyanatobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-isocyanatobenzene
• Synonyms: 4-Benzyloxyphenyl isocyanate

Database IDs

• CAS Number: 50528-73-9
• MDL Number: MFCD00673046
• PubChem SID: 162069179
• PubChem CID: 256268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4496033
• LogD (pH = 7.4): 3.4496033
• Log P: 3.4496033
• Molar Refractivity: 66.2058 cm^3
• Polarizability: 24.739986 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%