1-isocyanato-4-methoxybenzene

• ChemBase ID: 35540
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=Nc1ccc(cc1)OC)=O
• Canonical SMILES: COc1ccc(cc1)N=C=O
• InChI: InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
• InChIKey: FMDGXCSMDZMDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-methoxybenzene
• IUPAC Traditional name: 1-isocyanato-4-methoxybenzene
• Synonyms: 1-Isocyanato-4-methoxybenzene

Database IDs

• CAS Number: 5416-93-3
• MDL Number: MFCD00002026
• PubChem SID: 160998847
• PubChem CID: 79443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7251302
• LogD (pH = 7.4): 1.7251302
• Log P: 1.7251302
• Molar Refractivity: 41.5932 cm^3
• Polarizability: 15.162998 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-110 °C
• Density: 1.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false