5-Bromo-2-iodotoluene

• CAS: 116632-39-4
• Catalog Number: ACM116632394
• Category: Bromine Series
• Molecular Weight: 296.93
• Molecular Formula: C₇H₆BrI
• Hazard Statements: H302-H314-H334
• RIDADR: UN 2810 6.1 / PGIII
• Symbol: GHS05

Custom Q&A

What is the molecular formula of 5-Bromo-2-iodotoluene?

The molecular formula is C7H6BrI.

What is the molecular weight of 5-Bromo-2-iodotoluene?

The molecular weight is 296.93 g/mol.

What is the IUPAC name of 5-Bromo-2-iodotoluene?

The IUPAC name is 4-bromo-1-iodo-2-methylbenzene.

What is the InChI of 5-Bromo-2-iodotoluene?

The InChI is InChI=1S/C7H6BrI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3.

What is the InChIKey of 5-Bromo-2-iodotoluene?

The InChIKey is GHTUADBHTFHMNI-UHFFFAOYSA-N.

What is the canonical SMILES of 5-Bromo-2-iodotoluene?

The canonical SMILES is CC1=C(C=CC(=C1)Br)I.

What is the CAS number of 5-Bromo-2-iodotoluene?

The CAS number is 116632-39-4.

What is the EC number of 5-Bromo-2-iodotoluene?

The EC number is 629-570-4.

What is the DSSTox Substance ID of 5-Bromo-2-iodotoluene?

The DSSTox Substance ID is DTXSID60369180.

Is 5-Bromo-2-iodotoluene a covalently-bonded unit?

Yes, 5-Bromo-2-iodotoluene has a covalently-bonded unit count of 1.

Synthetic Use

Upstream Synthesis Route 1

• 583-75-5

• 116632-39-4

Reference: [1] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 153[2] Justus Liebigs Annalen der Chemie, 1878, vol. 192, p. 202
[3] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 23-24, p. 3766 - 3773

Upstream Synthesis Route 2

• 589-87-7
• 37614-58-7

• 116632-39-4
• 699119-05-6

Reference: [1] Patent: US5455260, 1995, A,

Upstream Synthesis Route 3

• 615-37-2

• 116632-39-4

Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1912, vol. 31, p. 271

Downstream Synthesis Route 1

• 116632-39-4
• 98-80-6

• 5002-26-6

Reference: [1]Ashcroft, Christopher P.; Challenger, Stephen; Derrick, Andrew M.; Storey, Richard; Thomson, Nicholas M.
[Organic Process Research and Development, 2003, vol. 7, # 3, p. 362 - 368]
[2]Fray, M. Jonathan; Dickinson, Roger P.; Huggins, John P.; Occleston, Nicholas L.
[Journal of Medicinal Chemistry, 2003, vol. 46, # 16, p. 3514 - 3525]
[3]Current Patent Assignee: PFIZER INC - US6350907, 2002, B1
Location in patent: Example 37
[4]Yasui, Ryuto; Shimizu, Daiki; Matsuda, Kenji
[Chemistry - A European Journal, 2022, vol. 28, # 27]

Downstream Synthesis Route 2

• 116632-39-4
• 79887-14-2

• 918150-44-4

Reference: [1]Journal of the American Chemical Society,2006,vol. 128,p. 15368 - 15369

Downstream Synthesis Route 3

• 14156-95-7
• 116632-39-4

• 866930-24-7

Reference: [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2005/234101, 2005, A1
Location in patent: Page/Page column 38-39
[2]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - WO2005/103002, 2005, A2
Location in patent: Page/Page column 84

* For details of the synthesis route, please refer to the original source to ensure accuracy.