1,4-difluoro-2-isocyanato-5-methoxybenzene

• ChemBase ID: 237217
• Molecular Formular: C8H5F2NO2
• Molecular Mass: 185.1276064
• Monoisotopic Mass: 185.02883485
• SMILES: c1c(c(cc(c1F)OC)F)N=C=O
• Canonical SMILES: O=C=Nc1cc(F)c(cc1F)OC
• InChI: InChI=1S/C8H5F2NO2/c1-13-8-3-5(9)7(11-4-12)2-6(8)10/h2-3H,1H3
• InChIKey: ZTPBHFHZVDVDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-isocyanato-5-methoxybenzene
• IUPAC Traditional name: 1,4-difluoro-2-isocyanato-5-methoxybenzene
• Synonyms: 1,4-difluoro-2-isocyanato-5-methoxybenzene

Database IDs

• MDL Number: MFCD18395262
• PubChem SID: 164293127
• PubChem CID: 71695321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.010534
• LogD (pH = 7.4): 2.010534
• Log P: 2.010534
• Molar Refractivity: 42.026 cm^3
• Polarizability: 14.767679 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%