4-(Bromomethyl)phenylboronic acid

• CAS: 68162-47-0
• Catalog Number: ACM68162470
• Category: Boronic Acids
• Molecular Weight: 214.85
• Molecular Formula: C7H8BBrO2
• Synonyms: α-Bromo-p-tolueneboronic acid
• IUPAC Name: [4-(bromomethyl)phenyl]boronic acid
• SMILES: B(C1=CC=C(C=C1)CBr)(O)O
• InChI: InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
• InChI Key: PDNOURKEZJZJNZ-UHFFFAOYSA-N
• Boiling Point: 343.1±44.0 °C
• Melting Point: 173-177 °C
• Density: 1.57±0.1 g/ml
• Complexity: 113
• Covalently-Bonded Unit Count: 1
• Exact Mass: 213.98007g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Heavy Atom Count: 11
• Monoisotopic Mass: 213.98007g/mol
• Rotatable Bond Count: 2

Custom Q&A

What is the molecular formula of 4-(Bromomethyl)phenylboronic acid?

The molecular formula of 4-(Bromomethyl)phenylboronic acid is C7H8BBrO2.

When was 4-(Bromomethyl)phenylboronic acid created and last modified?

4-(Bromomethyl)phenylboronic acid was created on 2005-07-19 and last modified on 2023-12-02.

What is the IUPAC name of 4-(Bromomethyl)phenylboronic acid?

The IUPAC name of 4-(Bromomethyl)phenylboronic acid is [4-(bromomethyl)phenyl]boronic acid.

What is the InChIKey of 4-(Bromomethyl)phenylboronic acid?

The InChIKey of 4-(Bromomethyl)phenylboronic acid is PDNOURKEZJZJNZ-UHFFFAOYSA-N.

What is the Canonical SMILES of 4-(Bromomethyl)phenylboronic acid?

The Canonical SMILES of 4-(Bromomethyl)phenylboronic acid is B(C1=CC=C(C=C1)CBr)(O)O.

What is the molecular weight of 4-(Bromomethyl)phenylboronic acid?

The molecular weight of 4-(Bromomethyl)phenylboronic acid is 214.85 g/mol.

How many hydrogen bond donor counts does 4-(Bromomethyl)phenylboronic acid have?

4-(Bromomethyl)phenylboronic acid has 2 hydrogen bond donor counts.

How many rotatable bond counts does 4-(Bromomethyl)phenylboronic acid have?

4-(Bromomethyl)phenylboronic acid has 2 rotatable bond counts.

What is the topological polar surface area of 4-(Bromomethyl)phenylboronic acid?

The topological polar surface area of 4-(Bromomethyl)phenylboronic acid is 40.5 Ų.

Is 4-(Bromomethyl)phenylboronic acid considered a canonicalized compound?

Yes, 4-(Bromomethyl)phenylboronic acid is considered a canonicalized compound according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 5720-05-8

• 68162-47-0

Reference: [1] Organic Letters, 2004, vol. 6, # 13, p. 2085 - 2088
[2] Russian Chemical Bulletin, 2004, vol. 53, # 2, p. 370 - 375

Downstream Synthesis Route 1

• 68162-47-0

• 459-46-1

Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 23, p. 11794 - 11797

Downstream Synthesis Route 2

• 68162-47-0

• 90111-58-3

Reference: [1] Tetrahedron, 1963, vol. 19, p. 821 - 826

Downstream Synthesis Route 3

• 68162-47-0

• 87199-17-5

Reference: [1]Journal of the American Chemical Society,1958,vol. 80,p. 835,836

Downstream Synthesis Route 4

• 68162-47-0
• 151-50-8

• 91983-26-5

Reference: [1]Tetrahedron,1963,vol. 19,p. 821 - 826

Downstream Synthesis Route 5

• 110-91-8
• 68162-47-0

• 279262-23-6

Reference: [1]Journal of Organic Chemistry,2002,vol. 67,p. 3 - 15

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