1-iodo-4-propylbenzene

• ChemBase ID: 302003
• Molecular Formular: C9H11I
• Molecular Mass: 246.08811
• Monoisotopic Mass: 245.99054835
• SMILES: CCCc1ccc(cc1)I
• Canonical SMILES: CCCc1ccc(cc1)I
• InChI: InChI=1S/C9H11I/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
• InChIKey: ZRWCHMFGMKNWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-propylbenzene
• IUPAC Traditional name: 1-iodo-4-propylbenzene
• Synonyms: 4-n-Propyliodobenzene; 1-Iodo-4-n-propylbenzene; 1-碘-4-正-丙基苯

Database IDs

• CAS Number: 126261-84-5
• MDL Number: MFCD00051612

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: 20.80562 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-242°C
• Refractive Index: 1.5790

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%