2,6-difluoro-4-iodoaniline

• ChemBase ID: 98620
• Molecular Formular: C6H4F2IN
• Molecular Mass: 255.0039364
• Monoisotopic Mass: 254.93565357
• SMILES: Nc1c(cc(cc1F)I)F
• Canonical SMILES: Ic1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C6H4F2IN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
• InChIKey: HCUZNQLIMDDCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-iodoaniline
• IUPAC Traditional name: 2,6-difluoro-4-iodoaniline
• Synonyms: 2,6-Difluoro-4-iodoaniline; 2,6-Difluoro-4-iodoaniline 98%

Database IDs

• CAS Number: 141743-49-9
• MDL Number: MFCD07774189
• PubChem SID: 162085016
• PubChem CID: 278943

CALCULATED PROPERTIES

• Acid pKa: 14.563708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.358665
• LogD (pH = 7.4): 2.358668
• Log P: 2.3586683
• Molar Refractivity: 44.5537 cm^3
• Polarizability: 16.43976 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%; 97%