2-fluoro-4,5-dimethoxybenzonitrile

• ChemBase ID: 100049
• Molecular Formular: C9H8FNO2
• Molecular Mass: 181.1637232
• Monoisotopic Mass: 181.05390672
• SMILES: Fc1c(cc(c(c1)OC)OC)C#N
• Canonical SMILES: COc1cc(C#N)c(cc1OC)F
• InChI: InChI=1S/C9H8FNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3
• InChIKey: QZKGCLSVCWWARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,5-dimethoxybenzonitrile
• IUPAC Traditional name: 2-fluoro-4,5-dimethoxybenzonitrile
• Synonyms: 4,5-Dimethoxy-2-fluorobenzonitrile

Database IDs

• MDL Number: MFCD00143236
• PubChem SID: 162086334
• PubChem CID: 2774258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6567014
• LogD (pH = 7.4): 1.6567014
• Log P: 1.6567014
• Molar Refractivity: 44.9224 cm^3
• Polarizability: 16.92865 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143°C

Safety Information

• Storage Warning: Toxic/Irritant