1-(isocyanatomethyl)-4-methoxybenzene

• ChemBase ID: 35928
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=NCc1ccc(cc1)OC)=O
• Canonical SMILES: COc1ccc(cc1)CN=C=O
• InChI: InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
• InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(isocyanatomethyl)-4-methoxybenzene
• Synonyms: 1-(Isocyanatomethyl)-4-methoxybenzene

Database IDs

• CAS Number: 56651-60-6
• MDL Number: MFCD00673064
• PubChem SID: 160999235
• PubChem CID: 187910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5241823
• LogD (pH = 7.4): 1.5241823
• Log P: 1.5241823
• Molar Refractivity: 44.414 cm^3
• Polarizability: 17.02169 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false