2-fluoro-6-iodo-4-methylaniline

• ChemBase ID: 246272
• Molecular Formular: C7H7FIN
• Molecular Mass: 251.0400532
• Monoisotopic Mass: 250.96072545
• SMILES: c1(c(cc(cc1I)C)F)N
• Canonical SMILES: Cc1cc(F)c(c(c1)I)N
• InChI: InChI=1S/C7H7FIN/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
• InChIKey: WAGLGQXOHWSQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-iodo-4-methylaniline
• IUPAC Traditional name: 2-fluoro-6-iodo-4-methylaniline
• Synonyms: 2-fluoro-6-iodo-4-methylaniline

Database IDs

• MDL Number: MFCD15527690
• PubChem SID: 164302182
• PubChem CID: 10977900

CALCULATED PROPERTIES

• Acid pKa: 17.69636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.729288
• LogD (pH = 7.4): 2.7293863
• Log P: 2.7293878
• Molar Refractivity: 49.3785 cm^3
• Polarizability: 18.227339 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%