2,6-Difluorobenzoic acid

• CAS: 385-00-2
• Catalog Number: ACM385002
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 158.10
• Molecular Formula: C7H4F2O2
• Synonyms: Benzoic acid, 2,6-difluoro-
• Complexity: 151
• Defined Atom Stereocenter Count: 0
• Exact Mass: 158.0179
• Formal Charge: 0
• Hazard Statements: H315-H319-H335
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• Monoisotopic Mass: 158.0179
• RIDADR: NONH for all modes of transport
• Rotatable Bond Count: 1
• Symbol: GHS07
• Topological Polar Surface Area: 37.3 Ų
• XLogP3-AA: 1.6

Custom Q&A

What is the molecular formula of 2,6-Difluorobenzoic acid?

The molecular formula of 2,6-Difluorobenzoic acid is C7H4F2O2.

What is the molecular weight of 2,6-Difluorobenzoic acid?

The molecular weight of 2,6-Difluorobenzoic acid is 158.10 g/mol.

What is the IUPAC name of 2,6-Difluorobenzoic acid?

The IUPAC name of 2,6-Difluorobenzoic acid is 2,6-difluorobenzoic acid.

What is the InChI of 2,6-Difluorobenzoic acid?

The InChI of 2,6-Difluorobenzoic acid is InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11).

What is the InChIKey of 2,6-Difluorobenzoic acid?

The InChIKey of 2,6-Difluorobenzoic acid is ONOTYLMNTZNAQZ-UHFFFAOYSA-N.

What is the canonical SMILES of 2,6-Difluorobenzoic acid?

The canonical SMILES of 2,6-Difluorobenzoic acid is C1=CC(=C(C(=C1)F)C(=O)O)F.

What is the CAS number of 2,6-Difluorobenzoic acid?

The CAS number of 2,6-Difluorobenzoic acid is 385-00-2.

How many hydrogen bond donor counts does 2,6-Difluorobenzoic acid have?

2,6-Difluorobenzoic acid has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does 2,6-Difluorobenzoic acid have?

2,6-Difluorobenzoic acid has 4 hydrogen bond acceptor counts.

Synthetic Use

Upstream Synthesis Route 1

• 124-38-9
• 372-18-9

• 385-00-2

Reference: [1]Boogaerts, Ine I. F.; Nolan, Steven P.
[Journal of the American Chemical Society, 2010, vol. 132, # 26, p. 8858 - 8859]

Downstream Synthesis Route 1

• 67-56-1
• 385-00-2

• 13671-00-6

Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 2, p. 233 - 241

Downstream Synthesis Route 2

• 67-56-1
• 385-00-2

• 13671-00-6
• 501433-14-3

Reference: [1] European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358

Downstream Synthesis Route 3

• 385-00-2

• 64248-56-2

Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 8, p. 1359 - 1366
[2] Chemical Science, 2018, vol. 9, # 15, p. 3860 - 3865

Downstream Synthesis Route 4

• 16867-03-1
• 385-00-2

• 52333-73-0

Reference: [1]Journal of Medicinal Chemistry,1978,vol. 21,p. 1158 - 1162
[2]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 899 - 906

Downstream Synthesis Route 5

• 385-00-2

• 18063-02-0

Reference: [1]Current Patent Assignee: QINGDAO UNIVERSITY OF SCIENCE AND TECHNOLOGY - CN105037329, 2017, B
Location in patent: Paragraph 0036; 0037; 0038

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