1-fluoro-2-isocyanatobenzene

• ChemBase ID: 251298
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(=Nc1c(F)cccc1)=O
• Canonical SMILES: O=C=Nc1ccccc1F
• InChI: InChI=1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1-fluoro-2-isocyanatobenzene
• Synonyms: 1-fluoro-2-isocyanatobenzene

Database IDs

• MDL Number: MFCD00001996
• PubChem SID: 164307208
• PubChem CID: 85588

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: 12.364419 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%