5-(diethoxymethyl)-2-fluorobenzonitrile

• ChemBase ID: 54863
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: c1(C#N)cc(C(OCC)OCC)ccc1F
• Canonical SMILES: CCOC(c1ccc(c(c1)C#N)F)OCC
• InChI: InChI=1S/C12H14FNO2/c1-3-15-12(16-4-2)9-5-6-11(13)10(7-9)8-14/h5-7,12H,3-4H2,1-2H3
• InChIKey: PWINDASCTDSVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethoxymethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 5-(diethoxymethyl)-2-fluorobenzonitrile
• Synonyms: 5-(Diethoxymethyl)-2-fluorobenzonitrile

Database IDs

• CAS Number: 1176161-37-7
• MDL Number: MFCD18904305
• PubChem SID: 162059626
• PubChem CID: 54758794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8403392
• LogD (pH = 7.4): 2.8403392
• Log P: 2.8403392
• Molar Refractivity: 58.8414 cm^3
• Polarizability: 22.429277 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%