3-fluoro-4-iodoaniline

• ChemBase ID: 67494
• Molecular Formular: C6H5FIN
• Molecular Mass: 237.0134732
• Monoisotopic Mass: 236.94507539
• SMILES: Nc1cc(c(cc1)I)F
• Canonical SMILES: Nc1ccc(c(c1)F)I
• InChI: InChI=1S/C6H5FIN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
• InChIKey: KUVVJHBHRIXJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-iodoaniline
• IUPAC Traditional name: 3-fluoro-4-iodoaniline
• Synonyms: 3-Fluoro-4-iodoaniline

Database IDs

• CAS Number: 656-66-6
• MDL Number: MFCD07774187
• PubChem SID: 162033229
• PubChem CID: 15475546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2152271
• LogD (pH = 7.4): 2.215957
• Log P: 2.2159662
• Molar Refractivity: 44.3373 cm^3
• Polarizability: 16.51475 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%