1-chloro-2-fluoro-4-iodobenzene

• ChemBase ID: 69533
• Molecular Formular: C6H3ClFI
• Molecular Mass: 256.4438932
• Monoisotopic Mass: 255.895204
• SMILES: c1(cc(c(cc1)Cl)F)I
• Canonical SMILES: Ic1ccc(c(c1)F)Cl
• InChI: InChI=1S/C6H3ClFI/c7-5-2-1-4(9)3-6(5)8/h1-3H
• InChIKey: VNMRRTIDEYNZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-4-iodobenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-4-iodobenzene
• Synonyms: 3-Fluoro-4-chloro iodo benzene; 4-Chloro-3-fluoro-1-iodobenzene; 4-Chloro-3-fluoroiodobenzene 98%; 4-Chloro-3-fluoroiodobenzene

Database IDs

• CAS Number: 202982-67-0
• MDL Number: MFCD00042580
• PubChem SID: 162035259
• PubChem CID: 2736563

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.648937
• LogD (pH = 7.4): 3.648937
• Log P: 3.648937
• Molar Refractivity: 44.4417 cm^3
• Polarizability: 17.353025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/20mm
• Refractive Index: 1.609

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%