1-fluoro-3-(2-isocyanoethyl)benzene

• ChemBase ID: 270809
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: [N+](#[C-])CCc1cc(F)ccc1
• Canonical SMILES: [C-]#[N+]CCc1cccc(c1)F
• InChI: InChI=1S/C9H8FN/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7H,5-6H2
• InChIKey: RHCVUJNHSKYURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(2-isocyanoethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(2-isocyanoethyl)benzene
• Synonyms: 1-fluoro-3-(2-isocyanoethyl)benzene

Database IDs

• CAS Number: 730964-62-2; 730964-63-3
• MDL Number: MFCD04117533
• PubChem SID: 164326719
• PubChem CID: 2759053

CALCULATED PROPERTIES

• Acid pKa: 16.215008
• 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: 15.75012 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%; 98%