2-(ethylamino)-6-fluorobenzonitrile

• ChemBase ID: 51040
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: c1(C#N)c(NCC)cccc1F
• Canonical SMILES: CCNc1cccc(c1C#N)F
• InChI: InChI=1S/C9H9FN2/c1-2-12-9-5-3-4-8(10)7(9)6-11/h3-5,12H,2H2,1H3
• InChIKey: BGLZOTRRZALIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-6-fluorobenzonitrile
• IUPAC Traditional name: 2-(ethylamino)-6-fluorobenzonitrile
• Synonyms: 2-(Ethylamino)-6-fluorobenzenecarbonitrile

Database IDs

• CAS Number: 119584-72-4
• MDL Number: MFCD12193244
• PubChem SID: 162055803
• PubChem CID: 13844687

CALCULATED PROPERTIES

• Acid pKa: 18.518955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8010763
• LogD (pH = 7.4): 1.8016231
• Log P: 1.80163
• Molar Refractivity: 46.9384 cm^3
• Polarizability: 16.649248 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%