[isocyanato(phenyl)methyl]benzene

• ChemBase ID: 117895
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: C(=NC(c1ccccc1)c1ccccc1)=O
• Canonical SMILES: O=C=NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• InChIKey: BWLKKFSDKDJGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [isocyanato(phenyl)methyl]benzene
• IUPAC Traditional name: diphenylmethane monoisocyanate
• Synonyms: 1,1'-(isocyanatomethylene)dibenzene

Database IDs

• CAS Number: 3066-44-2
• MDL Number: MFCD01863694
• PubChem SID: 162089494
• PubChem CID: 4250935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4660938
• LogD (pH = 7.4): 3.4660938
• Log P: 3.4660938
• Molar Refractivity: 62.2336 cm^3
• Polarizability: 24.105698 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.21

Product Information

• Purity: 95+%