3,5-Difluorophenylacetic acid

• CAS: 105184-38-1
• Catalog Number: ACM105184381
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 172.13
• Molecular Formula: C8H6F2O2
• Synonyms: Benzeneaceticacid, 3,5-difluoro-
• IUPAC Name: 2-(3,5-difluorophenyl)acetic acid
• SMILES: C1=C(C=C(C=C1F)F)CC(=O)O
• InChI: InChI=1S/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChI Key: IGGNSAVLXJKCNH-UHFFFAOYSA-N
• Boiling Point: 219 ºC
• Melting Point: 68-70 ºC (lit.)
• Density: 1.301 g/ml
• Hazard Statements: H315-H319-H335
• RIDADR: NONH for all modes of transport
• Symbol: GHS07

Custom Q&A

What is the molecular formula of 3,5-Difluorophenylacetic acid?

The molecular formula of 3,5-Difluorophenylacetic acid is C8H6F2O2.

When was 3,5-Difluorophenylacetic acid first created?

3,5-Difluorophenylacetic acid was first created on July 8, 2005.

What is the molecular weight of 3,5-Difluorophenylacetic acid?

The molecular weight of 3,5-Difluorophenylacetic acid is 172.13 g/mol.

What is the IUPAC name of 3,5-Difluorophenylacetic acid?

The IUPAC name of 3,5-Difluorophenylacetic acid is 2-(3,5-difluorophenyl)acetic acid.

What is the Canonical SMILES of 3,5-Difluorophenylacetic acid?

The Canonical SMILES of 3,5-Difluorophenylacetic acid is C1=C(C=C(C=C1F)F)CC(=O)O.

How many hydrogen bond acceptor counts does 3,5-Difluorophenylacetic acid have?

3,5-Difluorophenylacetic acid has 4 hydrogen bond acceptor counts.

What is the topological polar surface area of 3,5-Difluorophenylacetic acid?

The topological polar surface area of 3,5-Difluorophenylacetic acid is 37.3 Ų.

Is 3,5-Difluorophenylacetic acid considered a canonical compound?

Yes, 3,5-Difluorophenylacetic acid is considered a canonical compound.

How many rotatable bond counts does 3,5-Difluorophenylacetic acid have?

3,5-Difluorophenylacetic acid has 2 rotatable bond counts.

What is the InChIKey of 3,5-Difluorophenylacetic acid?

The InChIKey of 3,5-Difluorophenylacetic acid is IGGNSAVLXJKCNH-UHFFFAOYSA-N.

Synthetic Use

Upstream Synthesis Route 1

• 210530-70-4

• 105184-38-1

Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 130, p. 73 - 85

Upstream Synthesis Route 2

• 163733-96-8

• 105184-38-1

Reference: [1] Patent: CN106928044, 2017, A,

Upstream Synthesis Route 3

• 372-38-3

• 105184-38-1

Reference: [1] Synthesis, 1997, # 12, p. 1411 - 1414
[2] Synthesis, 1997, # 12, p. 1411 - 1414

Downstream Synthesis Route 1

• 64-17-5
• 105184-38-1

• 139368-37-9

Reference: [1]Patent: EP1479681,2004,A1 .Location in patent: Page 113

Downstream Synthesis Route 2

• 105184-38-1

• 157033-24-4

Reference: [1]Tetrahedron,1999,vol. 55,p. 6001 - 6018

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