5-fluoro-2-(1H-imidazol-1-yl)aniline

• ChemBase ID: 99200
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: n1cn(c2ccc(cc2N)F)cc1
• Canonical SMILES: Fc1ccc(c(c1)N)n1cncc1
• InChI: InChI=1S/C9H8FN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2
• InChIKey: DCSCOECASPLFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 5-fluoro-2-(imidazol-1-yl)aniline
• Synonyms: 5-Fluoro-2-imidazol-1-ylaniline; 1-(2-Amino-4-fluorophenyl)-1H-imidazole 97%; 5-fluoro-2-(1H-imidazol-1-yl)aniline

Database IDs

• CAS Number: 251649-52-2
• MDL Number: MFCD02180945
• PubChem SID: 162085490
• PubChem CID: 2774500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.021864379
• LogD (pH = 7.4): 0.58019733
• Log P: 0.6172
• Molar Refractivity: 58.9232 cm^3
• Polarizability: 18.20788 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Toxic/Store under Argon

Product Information

• Purity: 97%