4-fluoro-2-isocyanatobenzonitrile

• ChemBase ID: 255769
• Molecular Formular: C8H3FN2O
• Molecular Mass: 162.1206232
• Monoisotopic Mass: 162.02294095
• SMILES: C(=Nc1c(C#N)ccc(c1)F)=O
• Canonical SMILES: O=C=Nc1cc(F)ccc1C#N
• InChI: InChI=1S/C8H3FN2O/c9-7-2-1-6(4-10)8(3-7)11-5-12/h1-3H
• InChIKey: JIMLHNPSLMYHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-isocyanatobenzonitrile
• IUPAC Traditional name: 4-fluoro-2-isocyanatobenzonitrile
• Synonyms: 4-fluoro-2-isocyanatobenzonitrile

Database IDs

• MDL Number: MFCD08691396
• PubChem SID: 164311679
• PubChem CID: 16228659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8815995
• LogD (pH = 7.4): 1.8815995
• Log P: 1.8815995
• Molar Refractivity: 41.068 cm^3
• Polarizability: 14.232221 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): -0.509

Product Information

• Purity: 95%