1-(difluoromethoxy)-4-isocyanatobenzene

• ChemBase ID: 240049
• Molecular Formular: C8H5F2NO2
• Molecular Mass: 185.1276064
• Monoisotopic Mass: 185.02883485
• SMILES: C(=Nc1ccc(OC(F)F)cc1)=O
• Canonical SMILES: O=C=Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
• InChIKey: XLUSNOUGZQJPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-isocyanatobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-isocyanatobenzene
• Synonyms: 1-(difluoromethoxy)-4-isocyanatobenzene

Database IDs

• MDL Number: MFCD00673056
• PubChem SID: 164295959
• PubChem CID: 2733371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6518884
• LogD (pH = 7.4): 2.6518884
• Log P: 2.6518884
• Molar Refractivity: 41.6021 cm^3
• Polarizability: 14.825464 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%