(3-iodopropyl)benzene

• ChemBase ID: 144824
• Molecular Formular: C9H11I
• Molecular Mass: 246.08811
• Monoisotopic Mass: 245.99054835
• SMILES: c1ccc(cc1)CCCI
• Canonical SMILES: ICCCc1ccccc1
• InChI: InChI=1S/C9H11I/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: RGCKJSPKMTWLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodopropyl)benzene
• IUPAC Traditional name: G-phenyl propyliodine
• Synonyms: 3-Iodopropylbenzene; 1-Iodo-3-phenylpropane; 3-碘丙基苯; 1-碘-3-苯基丙烷

Database IDs

• CAS Number: 4119-41-9
• MDL Number: MFCD00019036
• PubChem SID: 24873967; 162239036
• PubChem CID: 138121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9094908
• LogD (pH = 7.4): 3.9094908
• Log P: 3.9094908
• Molar Refractivity: 53.5131 cm^3
• Polarizability: 20.6517 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.530 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5820(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: C6H5(CH2)3I

DETAILS

Sigma Aldrich - 517690

Packaging
5 g in glass bottle