1-chloro-5-fluoro-2-iodo-4-methylbenzene

• ChemBase ID: 100016
• Molecular Formular: C7H5ClFI
• Molecular Mass: 270.4704732
• Monoisotopic Mass: 269.91085406
• SMILES: Fc1c(cc(c(c1)Cl)I)C
• Canonical SMILES: Fc1cc(Cl)c(cc1C)I
• InChI: InChI=1S/C7H5ClFI/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
• InChIKey: FAOXSYMVXHAUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-fluoro-2-iodo-4-methylbenzene
• IUPAC Traditional name: 1-chloro-5-fluoro-2-iodo-4-methylbenzene
• Synonyms: 4-Chloro-2-fluoro-5-iodotoluene

Database IDs

• CAS Number: 202982-69-2
• PubChem SID: 162086483
• PubChem CID: 2773653

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1623583
• LogD (pH = 7.4): 4.1623583
• Log P: 4.1623583
• Molar Refractivity: 49.4829 cm^3
• Polarizability: 19.057629 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant