1-iodo-2-phenylbenzene

• ChemBase ID: 106824
• Molecular Formular: C12H9I
• Molecular Mass: 280.10433
• Monoisotopic Mass: 279.97489829
• SMILES: Ic1ccccc1c1ccccc1
• Canonical SMILES: Ic1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9I/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: QFUYDAGNUJWBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-phenylbenzene
• IUPAC Traditional name: 1,1'-biphenyl, 2-iodo-
• Synonyms: 2-IODOBIPHENYL; 2-Iodobiphenyl; 2-碘联苯

Database IDs

• CAS Number: 2113-51-1
• EC Number: 218-303-3
• MDL Number: MFCD00039396
• Beilstein Number: 2206820
• PubChem SID: 24877721; 162093144
• PubChem CID: 75025

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5494156
• LogD (pH = 7.4): 4.5494156
• Log P: 4.5494156
• Molar Refractivity: 64.5567 cm^3
• Polarizability: 26.184029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158°C; 300 °C(lit.); 300°C
• Flash Point: >110°C(230°F)
• Density: 1.59 g/mL at 25 °C(lit.); 1.590
• Refractive Index: 1.6610; n20/D 1.662(lit.)

Safety Information

• Storage Warning: Light Sensitive
• RTECS: DV5384800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: C6H5C6H4l

DETAILS

MP Biomedicals - 05201558

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 529982

Packaging
25 g in glass bottle

REFERENCES

• Pd-catalyzed annulation with alkynes leads to phenathrene derivatives. Other polycyclic aromatic hydrocarbons have been synthesized in an analogous fashion: J. Org. Chem., 62, 7536 (1997):