(isocyanatomethoxy)benzene

• ChemBase ID: 241249
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=NCOc1ccccc1)=O
• Canonical SMILES: O=C=NCOc1ccccc1
• InChI: InChI=1S/C8H7NO2/c10-6-9-7-11-8-4-2-1-3-5-8/h1-5H,7H2
• InChIKey: CWRWVZHIPVHZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isocyanatomethoxy)benzene
• IUPAC Traditional name: (isocyanatomethoxy)benzene
• Synonyms: (isocyanatomethoxy)benzene

Database IDs

• MDL Number: MFCD22421839
• PubChem SID: 164297159
• PubChem CID: 54503623

CALCULATED PROPERTIES

• Acid pKa: 17.517538
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.711531
• LogD (pH = 7.4): 1.711531
• Log P: 1.711531
• Molar Refractivity: 38.6999 cm^3
• Polarizability: 15.190403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%