1-(difluoromethoxy)-4-isocyanato-2-methoxybenzene

• ChemBase ID: 254114
• Molecular Formular: C9H7F2NO3
• Molecular Mass: 215.1535864
• Monoisotopic Mass: 215.03939953
• SMILES: C(=Nc1cc(c(OC(F)F)cc1)OC)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C9H7F2NO3/c1-14-8-4-6(12-5-13)2-3-7(8)15-9(10)11/h2-4,9H,1H3
• InChIKey: NHXDGXYIGDQVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-isocyanato-2-methoxybenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-isocyanato-2-methoxybenzene
• Synonyms: 1-(difluoromethoxy)-4-isocyanato-2-methoxybenzene

Database IDs

• MDL Number: MFCD08444553
• PubChem SID: 164310024
• PubChem CID: 16228037

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4942172
• LogD (pH = 7.4): 2.4942172
• Log P: 2.4942172
• Molar Refractivity: 48.0653 cm^3
• Polarizability: 17.391825 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%