1-isocyanato-2-(phenoxymethyl)benzene

• ChemBase ID: 101394
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: C(=Nc1c(COc2ccccc2)cccc1)=O
• Canonical SMILES: O=C=Nc1ccccc1COc1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-11-15-14-9-5-4-6-12(14)10-17-13-7-2-1-3-8-13/h1-9H,10H2
• InChIKey: FGEXXDXHIUWRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-isocyanato-2-(phenoxymethyl)benzene
• Synonyms: 1-isocyanato-2-(phenoxymethyl)benzene

Database IDs

• CAS Number: 910037-00-2
• MDL Number: MFCD09025892
• PubChem SID: 162087535
• PubChem CID: 18525894

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: 24.74082 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%