1-bromo-2-iodobenzene

• ChemBase ID: 6933
• Molecular Formular: C6H4BrI
• Molecular Mass: 282.90443
• Monoisotopic Mass: 281.85411013
• SMILES: c1ccc(c(c1)I)Br
• Canonical SMILES: Brc1ccccc1I
• InChI: InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: OIRHKGBNGGSCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-iodobenzene
• IUPAC Traditional name: benzene, 1-bromo-2-iodo-
• Synonyms: 1-Bromo-2-iodobenzene; o-Bromoiodobenzene; 2-Bromoiodobenzene; 1-Bromo-2-iodobenzene; 2-Bromoiodobenzene; 1-Bromo-2-iodobenzene; 2-Bromoiodobenzene 98+%; 1-溴-2-碘苯; 2-溴碘苯

Database IDs

• CAS Number: 583-55-1
• EC Number: 209-508-9
• MDL Number: MFCD00001030
• Beilstein Number: 1855309
• PubChem SID: 160970240; 24854573
• PubChem CID: 11415

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.670943
• LogD (pH = 7.4): 3.670943
• Log P: 3.670943
• Molar Refractivity: 47.0433 cm^3
• Polarizability: 18.566034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-10 °C(lit.); 9-10°C; 9-10°C
• Boiling Point: 120-121 °C/15 mmHg(lit.); 120-121°C/15mm; 257°C; 257°C
• Flash Point: >110°C(230°F); 110°C; 113 °C; 235.4 °F
• Density: 2.203; 2.203 g/mL at 25 °C(lit.); 2.256
• Refractive Index: 1.6610; 1.6625; n20/D 1.661(lit.)

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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: 97%; 98%; 98+%, stab. with copper; 99%
• Contains: copper as stabilizer
• Linear Formula: BrC6H4I

DETAILS

Sigma Aldrich - 242616

Packaging
5, 25 g in glass bottle

REFERENCES

• Benzyne precursor. In the presence of excess of a Grignard reagent, the initially formed benzyne undergoes nucleophilic addition to give an ortho-substituted phenylmagnesium halide: Synth. Commun., 18, 1749 (1988).
• Regioselective Suzuki coupling with arylboronic acids has been achieved giving 2-bromobiphenyl derivatives: Synlett, 207 (1992).