(2-iodoethyl)benzene

• ChemBase ID: 111018
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: ICCc1ccccc1
• Canonical SMILES: ICCc1ccccc1
• InChI: InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: KVTHPKXDLVYNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodoethyl)benzene
• IUPAC Traditional name: (2-iodoethyl)benzene
• Synonyms: (2-Iodoethyl)benzene; β-PHENYLETHYL IODIDE; 2-碘代乙基苯

Database IDs

• CAS Number: 17376-04-4
• MDL Number: MFCD00039408
• PubChem SID: 24863745; 162096528
• PubChem CID: 28503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4649222
• LogD (pH = 7.4): 3.4649222
• Log P: 3.4649222
• Molar Refractivity: 48.9121 cm^3
• Polarizability: 18.83758 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-123 °C/13 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.603 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.601(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CH2I

DETAILS

MP Biomedicals - 05217435

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 380490

包装
5 mL in glass bottle