2-(Trifluoromethyl)phenylboronic acid

• CAS: 1423-27-4
• Catalog Number: ACM1423274
• Category: Boronic Acids
• Molecular Weight: 189.93g/mol
• Molecular Formula: C7H6BF3O2
• IUPAC Name: [2-(trifluoromethyl)phenyl]boronic acid
• SMILES: B(C1=CC=CC=C1C(F)(F)F)(O)O
• InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
• InChI Key: JNSBEPKGFVENFS-UHFFFAOYSA-N
• Complexity: 172
• Covalently-Bonded Unit Count: 1
• Exact Mass: 190.041294g/mol
• Formal Charge: 0
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Heavy Atom Count: 13
• Monoisotopic Mass: 190.041294g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the molecular formula of 2-(Trifluoromethyl)phenylboronic acid?

The molecular formula of 2-(Trifluoromethyl)phenylboronic acid is C7H6BF3O2.

What is the molecular weight of 2-(Trifluoromethyl)phenylboronic acid?

The molecular weight of 2-(Trifluoromethyl)phenylboronic acid is 189.93 g/mol.

What is the IUPAC name of 2-(Trifluoromethyl)phenylboronic acid?

The IUPAC name of 2-(Trifluoromethyl)phenylboronic acid is [2-(trifluoromethyl)phenyl]boronic acid.

What is the InChI of 2-(Trifluoromethyl)phenylboronic acid?

The InChI of 2-(Trifluoromethyl)phenylboronic acid is InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H.

What is the InChIKey of 2-(Trifluoromethyl)phenylboronic acid?

The InChIKey of 2-(Trifluoromethyl)phenylboronic acid is JNSBEPKGFVENFS-UHFFFAOYSA-N.

What is the canonical SMILES of 2-(Trifluoromethyl)phenylboronic acid?

The canonical SMILES of 2-(Trifluoromethyl)phenylboronic acid is B(C1=CC=CC=C1C(F)(F)F)(O)O.

What is the CAS number of 2-(Trifluoromethyl)phenylboronic acid?

The CAS number of 2-(Trifluoromethyl)phenylboronic acid is 1423-27-4.

What is the European Community (EC) number of 2-(Trifluoromethyl)phenylboronic acid?

The European Community (EC) number of 2-(Trifluoromethyl)phenylboronic acid is 640-203-7.

What is the ChEMBL ID of 2-(Trifluoromethyl)phenylboronic acid?

The ChEMBL ID of 2-(Trifluoromethyl)phenylboronic acid is CHEMBL349181.

Is 2-(Trifluoromethyl)phenylboronic acid a canonicalized compound?

Yes, 2-(Trifluoromethyl)phenylboronic acid is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 6562-41-0
• 7732-18-5
• 88-16-4

• 1423-27-4

Reference: [1] Patent: CN104311587, 2017, B, . Location in patent: Paragraph 0068; 0069; 0070

Upstream Synthesis Route 2

• 121-43-7
• 392-83-6

• 1423-27-4

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 1919 - 1922

Downstream Synthesis Route 1

• 13162-43-1
• 1423-27-4

• 199728-08-0

Reference: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1063 - 1066

Downstream Synthesis Route 2

• 955124-75-1
• 1423-27-4

• 955124-76-2

Reference: [1]Patent: WO2007/123941,2007,A2 .Location in patent: Page/Page column 77

Downstream Synthesis Route 3

• 1423-27-4
• 135364-97-5

• 727-99-1

Reference: [1] Organic Letters, 2017, vol. 19, # 24, p. 6510 - 6513

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