Methyl pentafluorobenzoate

• CAS: 36629-42-2
• Catalog Number: ACM36629422
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 226.10
• Molecular Formula: C₇H₃BrFN
• Hazard Statements: H301
• RIDADR: NONH for all modes of transport
• Symbol: GHS06

Custom Q&A

What is the PubChem CID of Methyl pentafluorobenzoate?

PubChem CID: 606853

What is the molecular formula of Methyl pentafluorobenzoate?

Molecular Formula: C8H3F5O2

What is the molecular weight of Methyl pentafluorobenzoate?

Molecular Weight: 226.10 g/mol

What is the IUPAC name of Methyl pentafluorobenzoate?

IUPAC Name: methyl 2,3,4,5,6-pentafluorobenzoate

What is the InChI of Methyl pentafluorobenzoate?

InChI: InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3

What is the InChIKey of Methyl pentafluorobenzoate?

InChIKey: UXJRQNXHCZKHRJ-UHFFFAOYSA-N

What is the Canonical SMILES of Methyl pentafluorobenzoate?

Canonical SMILES: COC(=O)C1=C(C(=C(C(=C1F)F)F)F)F

What is the CAS number of Methyl pentafluorobenzoate?

CAS Number: 36629-42-2

What is the EC number of Methyl pentafluorobenzoate?

EC Number: 626-573-2

Is Methyl pentafluorobenzoate a canonicalized compound in PubChem?

Compound Is Canonicalized: Yes

Synthetic Use

Upstream Synthesis Route 1

• 67-56-1
• 2251-50-5

• 36629-42-2

Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 8, p. 1678 - 1685
[2] Journal of Organic Chemistry, 1988, vol. 53, # 14, p. 3321 - 3325
[3] Asian Journal of Chemistry, 2014, vol. 26, # 8, p. 2362 - 2364

Upstream Synthesis Route 2

• 67-56-1
• 602-94-8

• 36629-42-2

Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 11, p. 3640 - 3647
[2] Journal of the American Chemical Society, 2014, vol. 136, # 8, p. 3002 - 3005

Upstream Synthesis Route 3

• 67-56-1
• 602-94-8

• 36629-42-2

Reference: [1]Keana, John F. W.; Cai, Sui Xiong
[Journal of Organic Chemistry, 1990, vol. 55, # 11, p. 3640 - 3647]
[2]Current Patent Assignee: WILMINGTON PHARMATECH COMPANY LLC; INCYTE CORP - WO2019/213544, 2019, A2
Location in patent: Page/Page column 92-93
[3]Current Patent Assignee: INCYTE CORP - US2021/171522, 2021, A1
Location in patent: Paragraph 0224-0225
[4]Senaweera, Sameera M.; Singh, Anuradha; Weaver, Jimmie D.
[Journal of the American Chemical Society, 2014, vol. 136, # 8, p. 3002 - 3005]

Downstream Synthesis Route 1

• 36629-42-2

• 440-60-8

Reference: [1] Catalysis Science and Technology, 2017, vol. 7, # 6, p. 1297 - 1304

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