3,5-difluoro-4-iodoaniline

• ChemBase ID: 95109
• Molecular Formular: C6H4F2IN
• Molecular Mass: 255.0039364
• Monoisotopic Mass: 254.93565357
• SMILES: Nc1cc(c(c(c1)F)I)F
• Canonical SMILES: Nc1cc(F)c(c(c1)F)I
• InChI: InChI=1S/C6H4F2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
• InChIKey: CHXXMQJPYOKYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-iodoaniline
• IUPAC Traditional name: 3,5-difluoro-4-iodoaniline
• Synonyms: 3,5-Difluoro-4-iodoaniline 97%; 3,5-difluoro-4-iodoaniline

Database IDs

• CAS Number: 1542-34-3
• MDL Number: MFCD07774190
• PubChem SID: 162081759
• PubChem CID: 12982461

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.358597
• LogD (pH = 7.4): 2.3586674
• Log P: 2.3586683
• Molar Refractivity: 44.5537 cm^3
• Polarizability: 16.457373 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112°C; 113 - 115°C
• Hydrophobicity(logP): 2.736

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%; 97%