2-fluoro-6-(methylamino)benzonitrile

• ChemBase ID: 50795
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: c1(C#N)c(NC)cccc1F
• Canonical SMILES: CNc1cccc(c1C#N)F
• InChI: InChI=1S/C8H7FN2/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4,11H,1H3
• InChIKey: HORADRWTTKWYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(methylamino)benzonitrile
• IUPAC Traditional name: 2-fluoro-6-(methylamino)benzonitrile
• Synonyms: 2-Cyano-3-fluoro-N-methylaniline; 2-Fluoro-6-(methylamino)benzonitrile 95+%; 2-Fluoro-6-(methylamino)benzenecarbonitrile

Database IDs

• MDL Number: MFCD12193344
• PubChem SID: 162055558
• PubChem CID: 13469797

CALCULATED PROPERTIES

• Acid pKa: 19.372078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4444973
• LogD (pH = 7.4): 1.444818
• Log P: 1.4448221
• Molar Refractivity: 42.1898 cm^3
• Polarizability: 14.816806 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: >95%