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

• ChemBase ID: 94820
• Molecular Formular: C7H5BrFI
• Molecular Mass: 314.9214732
• Monoisotopic Mass: 313.86033838
• SMILES: Brc1c(cc(c(c1)C)F)I
• Canonical SMILES: Fc1cc(I)c(cc1C)Br
• InChI: InChI=1S/C7H5BrFI/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3
• InChIKey: TZXUAIBBPDNZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-iodo-5-methylbenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-iodo-5-methylbenzene
• Synonyms: 5-Bromo-2-fluoro-4-iodotoluene 98%

Database IDs

• CAS Number: 202865-75-6
• MDL Number: MFCD00143421
• PubChem SID: 162081474
• PubChem CID: 2769413

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3270664
• LogD (pH = 7.4): 4.3270664
• Log P: 4.3270664
• Molar Refractivity: 52.3009 cm^3
• Polarizability: 20.206978 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant