1-(difluoromethoxy)-3-isocyanatobenzene

• ChemBase ID: 254914
• Molecular Formular: C8H5F2NO2
• Molecular Mass: 185.1276064
• Monoisotopic Mass: 185.02883485
• SMILES: C(=Nc1cc(OC(F)F)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-2-6(4-7)11-5-12/h1-4,8H
• InChIKey: WCNRANVVUWBYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-3-isocyanatobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-3-isocyanatobenzene
• Synonyms: 1-(difluoromethoxy)-3-isocyanatobenzene

Database IDs

• MDL Number: MFCD08444549
• PubChem SID: 164310824
• PubChem CID: 16228034

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: 14.826165 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%