1-iodo-2-propylbenzene

• ChemBase ID: 235717
• Molecular Formular: C9H11I
• Molecular Mass: 246.08811
• Monoisotopic Mass: 245.99054835
• SMILES: c1(c(CCC)cccc1)I
• Canonical SMILES: CCCc1ccccc1I
• InChI: InChI=1S/C9H11I/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5H2,1H3
• InChIKey: VHTHXKHBZBSXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-propylbenzene
• IUPAC Traditional name: 1-iodo-2-propylbenzene
• Synonyms: 1-iodo-2-propylbenzene

Database IDs

• MDL Number: MFCD14682924
• PubChem SID: 164291627
• PubChem CID: 13594503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.304749
• LogD (pH = 7.4): 4.304749
• Log P: 4.304749
• Molar Refractivity: 53.6637 cm^3
• Polarizability: 20.807396 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.522

Product Information

• Purity: 95%