4-chloro-3-fluoro-2-iodoaniline

• ChemBase ID: 797947
• Molecular Formular: C6H4ClFIN
• Molecular Mass: 271.4585332
• Monoisotopic Mass: 270.90610303
• SMILES: Nc1c(c(c(cc1)Cl)F)I
• Canonical SMILES: Clc1ccc(c(c1F)I)N
• InChI: InChI=1S/C6H4ClFIN/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
• InChIKey: PHRXRQKTLQGGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-fluoro-2-iodoaniline
• IUPAC Traditional name: 4-chloro-3-fluoro-2-iodoaniline
• Synonyms: 4-chloro-3-fluoro-2-iodobenzenamine; 4-CHLORO-3-FLUORO-2-IODOANILINE

Database IDs

• CAS Number: 1018450-37-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8199446
• LogD (pH = 7.4): 2.8200102
• Log P: 2.820011
• Molar Refractivity: 49.1421 cm^3
• Polarizability: 18.542576 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%