1-Bromo-3-tert-butylbenzene

• CAS: 3972-64-3
• Catalog Number: ACM3972643
• Category: Bromine Series
• Molecular Weight: 213.11422
• Molecular Formula: C₁₀H₁₃Br
• Synonyms: 1-Bromo-3-(1,1-dimethylethyl)benzene;benzene,1-bromo-3-(1,1-dimethylethyl)-;benzene,1-bromo-3-tert-butyl-;1-BROMO-3-TERT-BUTYLBENZENE 98%
• IUPAC Name: 1-bromo-3-tert-butylbenzene
• Canonical SMILES: CC(C)(C)C1=CC(=CC=C1)Br
• InChI Key: FDXXHPYFJDKWJS-UHFFFAOYSA-N
• Boiling Point: 212.4ºC at 760 mmHg
• Flash Point: 81.1ºC
• Density: 1.236g/cm³
• Appearance: Clear, colorless liquid
• Exact Mass: 212.02000
• Hazard Statements: C: Corrosive
• H-Bond Acceptor: 0
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of 1-Bromo-3-tert-butylbenzene?

The molecular formula of 1-Bromo-3-tert-butylbenzene is C10H13Br.

When was the PubChem CID for 1-Bromo-3-tert-butylbenzene created?

The PubChem CID for 1-Bromo-3-tert-butylbenzene was created on March 26, 2005.

What is the IUPAC name of 1-Bromo-3-tert-butylbenzene?

The IUPAC name of 1-Bromo-3-tert-butylbenzene is 1-bromo-3-tert-butylbenzene.

What is the InChIKey of 1-Bromo-3-tert-butylbenzene?

The InChIKey of 1-Bromo-3-tert-butylbenzene is FDXXHPYFJDKWJS-UHFFFAOYSA-N.

What is the canonical SMILES representation of 1-Bromo-3-tert-butylbenzene?

The canonical SMILES representation of 1-Bromo-3-tert-butylbenzene is CC(C)(C)C1=CC(=CC=C1)Br.

What is the CAS number of 1-Bromo-3-tert-butylbenzene?

The CAS number of 1-Bromo-3-tert-butylbenzene is 3972-64-3.

What is the molecular weight of 1-Bromo-3-tert-butylbenzene?

The molecular weight of 1-Bromo-3-tert-butylbenzene is 213.11 g/mol.

How many hydrogen bond donor counts does 1-Bromo-3-tert-butylbenzene have?

1-Bromo-3-tert-butylbenzene has 0 hydrogen bond donor counts.

How many rotatable bond counts does 1-Bromo-3-tert-butylbenzene have?

1-Bromo-3-tert-butylbenzene has 1 rotatable bond count.

Is 1-Bromo-3-tert-butylbenzene the canonicalized compound according to PubChem?

Yes, 1-Bromo-3-tert-butylbenzene is the canonicalized compound according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 253185-03-4
• 7726-95-6
• 64-19-7

• 3972-65-4
• 3972-64-3
• 7073-99-6

Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5615,5617, 5620

Upstream Synthesis Route 2

• 103273-01-4

• 3972-64-3

Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2635 - 2645

Upstream Synthesis Route 3

• 1012-72-2

• 3972-64-3
• 6683-74-5

Reference: [1] Russian Chemical Bulletin, 1999, vol. 48, # 8, p. 1563 - 1567

Downstream Synthesis Route 1

• 3972-64-3

• 154532-34-0

Reference: [1]Journal of the American Chemical Society,1955,vol. 77,p. 3763,3764

Downstream Synthesis Route 2

• 3972-64-3

• 99057-15-5

Reference: [1]Journal of the American Chemical Society,1957,vol. 79,p. 3481,3484

Downstream Synthesis Route 3

• 3972-64-3

• 101871-44-7

Reference: [1]Zhurnal Obshchei Khimii,1953,vol. 23,p. 493,502; engl. Ausg. S. 511, 518

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