3-fluoro-2-iodoaniline

• ChemBase ID: 70898
• Molecular Formular: C6H5FIN
• Molecular Mass: 237.0134732
• Monoisotopic Mass: 236.94507539
• SMILES: Nc1c(c(ccc1)F)I
• Canonical SMILES: Ic1c(N)cccc1F
• InChI: InChI=1S/C6H5FIN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
• InChIKey: WFIMPUNNSNCOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-iodoaniline
• IUPAC Traditional name: 3-fluoro-2-iodoaniline
• Synonyms: 3-Fluoro-2-iodoaniline

Database IDs

• CAS Number: 706752-99-0
• MDL Number: MFCD08458368
• PubChem SID: 162036606
• PubChem CID: 20029093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.215771
• LogD (pH = 7.4): 2.2159638
• Log P: 2.2159662
• Molar Refractivity: 44.3373 cm^3
• Polarizability: 16.521305 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.559

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%