1-fluoro-4-isocyanatobenzene

• ChemBase ID: 110350
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: Fc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)F
• InChI: InChI=1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: DSVGFKBFFICWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isocyanatobenzene
• IUPAC Traditional name: 1-fluoro-4-isocyanatobenzene
• Synonyms: p-FLUOROPHENYL ISOCYANATE

Database IDs

• CAS Number: 1195-45-5
• PubChem SID: 162096485
• PubChem CID: 70955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0255034
• LogD (pH = 7.4): 2.0255034
• Log P: 2.0255034
• Molar Refractivity: 35.3464 cm^3
• Polarizability: 12.362935 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214635

MP Biomedicals Rare Chemical collection