1-fluoro-4-(2-isocyanoethyl)benzene

• ChemBase ID: 799640
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: c1(ccc(cc1)CC[N+]#[C-])F
• Canonical SMILES: Fc1ccc(cc1)CC[N+]#[C-]
• InChI: InChI=1S/C9H8FN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2
• InChIKey: QPHTVJAWYCEJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(2-isocyanoethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(2-isocyanoethyl)benzene
• Synonyms: 1-fluoro-4-(2-isocyanoethyl)benzene

Database IDs

• CAS Number: 244221-04-3

CALCULATED PROPERTIES

• Acid pKa: 16.217531
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.19742726
• LogD (pH = 7.4): 0.19742726
• Log P: 0.19742726
• Molar Refractivity: 51.0956 cm^3
• Polarizability: 15.749724 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%