4-(chloromethyl)-1-fluoro-2-iodobenzene

• ChemBase ID: 113026
• Molecular Formular: C7H5ClFI
• Molecular Mass: 270.4704732
• Monoisotopic Mass: 269.91085406
• SMILES: c1(c(ccc(c1)CCl)F)I
• Canonical SMILES: ClCc1ccc(c(c1)I)F
• InChI: InChI=1S/C7H5ClFI/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: WSWUNNQWPCJZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-fluoro-2-iodobenzene
• IUPAC Traditional name: 4-(chloromethyl)-1-fluoro-2-iodobenzene
• Synonyms: 4-(chloromethyl)-1-fluoro-2-iodobenzene

Database IDs

• PubChem SID: 162106848
• PubChem CID: 71300238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6321344
• LogD (pH = 7.4): 3.6321344
• Log P: 3.6321344
• Molar Refractivity: 49.5038 cm^3
• Polarizability: 19.072653 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >95%