1-fluoro-3-isocyanobenzene

• ChemBase ID: 270808
• Molecular Formular: C7H4FN
• Molecular Mass: 121.1117632
• Monoisotopic Mass: 121.03277735
• SMILES: [N+](#[C-])c1cc(F)ccc1
• Canonical SMILES: [C-]#[N+]c1cccc(c1)F
• InChI: InChI=1S/C7H4FN/c1-9-7-4-2-3-6(8)5-7/h2-5H
• InChIKey: GQKWLGUUHHQIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-isocyanobenzene
• IUPAC Traditional name: 1-fluoro-3-isocyanobenzene
• Synonyms: 1-fluoro-3-isocyanobenzene

Database IDs

• MDL Number: MFCD04117620
• PubChem SID: 164326718
• PubChem CID: 2759105

CALCULATED PROPERTIES

• Acid pKa: 16.611807
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.15774862
• LogD (pH = 7.4): -0.15774862
• Log P: -0.15774862
• Molar Refractivity: 40.1558 cm^3
• Polarizability: 12.194823 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%