3-fluoro-5-iodoaniline

• ChemBase ID: 98622
• Molecular Formular: C6H5FIN
• Molecular Mass: 237.0134732
• Monoisotopic Mass: 236.94507539
• SMILES: Nc1cc(cc(c1)I)F
• Canonical SMILES: Nc1cc(F)cc(c1)I
• InChI: InChI=1S/C6H5FIN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
• InChIKey: HTEPMXLKKDKDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-iodoaniline
• IUPAC Traditional name: 3-fluoro-5-iodoaniline
• Synonyms: 3-Fluoro-5-iodoaniline

Database IDs

• CAS Number: 660-49-1
• MDL Number: MFCD04116466
• PubChem SID: 162085018
• PubChem CID: 2758986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2155292
• LogD (pH = 7.4): 2.2159607
• Log P: 2.2159662
• Molar Refractivity: 44.3373 cm^3
• Polarizability: 16.50494 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 96%; 97%