1-isocyanato-3-(phenoxymethyl)benzene

• ChemBase ID: 101450
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: C(=Nc1cc(COc2ccccc2)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-11-15-13-6-4-5-12(9-13)10-17-14-7-2-1-3-8-14/h1-9H,10H2
• InChIKey: CXYJFMVKSSTBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-isocyanato-3-(phenoxymethyl)benzene
• Synonyms: 1-isocyanato-3-(phenoxymethyl)benzene

Database IDs

• CAS Number: 71219-80-2
• MDL Number: MFCD09025914
• PubChem SID: 162086777
• PubChem CID: 18525913

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: 24.740374 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%