2-ethoxy-6-fluorobenzonitrile

• ChemBase ID: 18464
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(#N)c1c(cccc1F)OCC
• Canonical SMILES: CCOc1cccc(c1C#N)F
• InChI: InChI=1S/C9H8FNO/c1-2-12-9-5-3-4-8(10)7(9)6-11/h3-5H,2H2,1H3
• InChIKey: HVAKERNUWAPZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-fluorobenzonitrile
• IUPAC Traditional name: 2-ethoxy-6-fluorobenzonitrile
• Synonyms: 2-Ethoxy-6-fluorobenzonitrile

Database IDs

• CAS Number: 119584-73-5
• MDL Number: MFCD05664780
• PubChem SID: 160981771
• PubChem CID: 7018320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1711807
• LogD (pH = 7.4): 2.1711807
• Log P: 2.1711807
• Molar Refractivity: 43.2078 cm^3
• Polarizability: 16.20388 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%