1-chloro-3-fluoro-2-iodobenzene

• ChemBase ID: 94988
• Molecular Formular: C6H3ClFI
• Molecular Mass: 256.4438932
• Monoisotopic Mass: 255.895204
• SMILES: Clc1c(c(ccc1)F)I
• Canonical SMILES: Ic1c(F)cccc1Cl
• InChI: InChI=1S/C6H3ClFI/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: AZUUTAFMFQSXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-iodobenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-iodobenzene
• Synonyms: 1-Chloro-3-fluoro-2-iodobenzene; 2-Chloro-6-fluoroiodobenzene

Database IDs

• CAS Number: 127654-70-0
• MDL Number: MFCD08458092
• PubChem SID: 162081639
• PubChem CID: 14492466

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: 17.359207 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold