4-Tert-butylbenzylbromide

• CAS: 18880-00-7
• Catalog Number: ACM18880007
• Category: Bromine Series
• Molecular Weight: 227.14
• Molecular Formula: C₈H₇ClO₃
• Hazard Statements: H302-H315-H318-H335
• RIDADR: UN 3261 8 / PGII
• Symbol: GHS05

Custom Q&A

What is the molecular formula of 4-Tert-butylbenzylbromide according to the reference?

The molecular formula is C11H15Br.

When was the PubChem CID for 4-Tert-butylbenzylbromide created and last modified?

The PubChem CID was created on 2005-03-26 and last modified on 2023-12-02.

What is the IUPAC name of 4-Tert-butylbenzylbromide?

The IUPAC name is 1-(bromomethyl)-4-tert-butylbenzene.

What is the InChIKey of 4-Tert-butylbenzylbromide?

The InChIKey is QZNQSIHCDAGZIA-UHFFFAOYSA-N.

What is the Canonical SMILES representation of 4-Tert-butylbenzylbromide?

The Canonical SMILES is CC(C)(C)C1=CC=C(C=C1)CBr.

What is the Molecular Weight of 4-Tert-butylbenzylbromide?

The Molecular Weight is 227.14 g/mol.

How many hydrogen bond donor counts does 4-Tert-butylbenzylbromide have?

It has 0 hydrogen bond donor counts.

What is the topological polar surface area of 4-Tert-butylbenzylbromide?

The topological polar surface area is 0 Ų.

How many defined atom stereocenter counts does 4-Tert-butylbenzylbromide have?

It has 0 defined atom stereocenter counts.

Is the compound canonicalized according to the reference?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 98-51-1

• 18880-00-7

Reference: [1] Patent: US6586633, 2003, B1,

Upstream Synthesis Route 2

• 877-65-6

• 18880-00-7

Reference: [1] Organic Letters, 2013, vol. 15, # 9, p. 2210 - 2213
[2] Tetrahedron Letters, 2017, vol. 58, # 12, p. 1190 - 1193
[3] Organic Letters, 2018, vol. 20, # 10, p. 2980 - 2983
[4] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 12, p. 2067 - 2080

Upstream Synthesis Route 3

• 50-00-0
• 253185-03-4

• 18880-00-7

Reference: [1] Patent: US2012/264981, 2012, A1, . Location in patent: Page/Page column 3

Downstream Synthesis Route 1

• 143-33-9
• 18880-00-7

• 3288-99-1

Reference: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 4143 - 4150
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 2243 - 2251
[3]Journal of the Chemical Society,1937,p. 1774,1777

Downstream Synthesis Route 2

• 151-50-8
• 18880-00-7

• 3288-99-1

Reference: [1]Itoh, Akichika; Kodama, Tomohiro; Inagaki, Shinji; Masaki, Yukio
[Organic Letters, 2000, vol. 2, # 16, p. 2455 - 2457]
[2]Shaikh, Tanveer Mahammad Ali; Emmanuvel, Lourdusamy; Sudalai, Arumugam
[Journal of Organic Chemistry, 2006, vol. 71, # 13, p. 5043 - 5046]
[3]Shoesmith; Mackie
[Journal of the Chemical Society, 1936, p. 300]
[4]Marcé, Patricia; Lynch, James; Blacker, A. John; Williams, Jonathan M. J.
[Chemical Communications, 2016, vol. 52, # 5, p. 1013 - 1016]

Downstream Synthesis Route 3

• 18880-00-7

• 3288-99-1

Reference: [1]Patent: EP253501,1990,A3

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