2-fluoro-4-isocyanato-1-methoxybenzene

• ChemBase ID: 27601
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: C(=Nc1cc(c(cc1)OC)F)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H6FNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
• InChIKey: FSSWSWKARIEXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-isocyanato-1-methoxybenzene
• IUPAC Traditional name: 2-fluoro-4-isocyanato-1-methoxybenzene
• Synonyms: 2-Fluoro-4-isocyanato-1-methoxybenzene

Database IDs

• CAS Number: 221218-33-3
• MDL Number: MFCD09971932
• PubChem SID: 160990908
• PubChem CID: 25218975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8678321
• LogD (pH = 7.4): 1.8678322
• Log P: 1.8678322
• Molar Refractivity: 41.8096 cm^3
• Polarizability: 14.922686 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%