6-fluoro-8-isocyanato-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 54154
• Molecular Formular: C9H6FNO3
• Molecular Mass: 195.1472432
• Monoisotopic Mass: 195.03317128
• SMILES: c12c(cc(cc1N=C=O)F)COCO2
• Canonical SMILES: O=C=Nc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C9H6FNO3/c10-7-1-6-3-13-5-14-9(6)8(2-7)11-4-12/h1-2H,3,5H2
• InChIKey: MLPWRGALYUWZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-8-isocyanato-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 6-fluoro-8-isocyanato-2,4-dihydro-1,3-benzodioxine
• Synonyms: 6-Fluoro-8-isocyanato-4H-benzo[1,3]dioxine

Database IDs

• CAS Number: 321309-30-2
• MDL Number: MFCD02681891
• PubChem SID: 162058917
• PubChem CID: 2779907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6821848
• LogD (pH = 7.4): 1.6821848
• Log P: 1.6821848
• Molar Refractivity: 46.2172 cm^3
• Polarizability: 16.79866 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+