3-(Hydroxymethyl)phenylboronic acid

• CAS: 87199-15-3
• Catalog Number: ACM87199153
• Category: Boronic Acids
• Molecular Weight: 151.96
• Molecular Formula: C7H9BO3
• Synonyms: (E)-1-methoxy-2-(2-nitroprop-1-en-1-yl)benzene
• IUPAC Name: [3-(hydroxymethyl)phenyl]boronic acid
• SMILES: B(C1=CC(=CC=C1)CO)(O)O
• InChI: InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
• InChI Key: HGTDLKXUWVKLQX-UHFFFAOYSA-N
• Boiling Point: 380.5±44.0 °C
• Melting Point: 95-99 °C (lit.)
• Density: 1.25±0.1 g/ml
• Complexity: 118
• Covalently-Bonded Unit Count: 1
• Exact Mass: 152.064474g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Heavy Atom Count: 11
• Monoisotopic Mass: 152.064474g/mol
• Rotatable Bond Count: 2

Custom Q&A

What is the molecular formula of 3-(Hydroxymethyl)phenylboronic acid?

The molecular formula is C7H9BO3.

What is the molecular weight of 3-(Hydroxymethyl)phenylboronic acid?

The molecular weight is 151.96 g/mol.

What is the IUPAC name of 3-(Hydroxymethyl)phenylboronic acid?

The IUPAC name is [3-(hydroxymethyl)phenyl]boronic acid.

What is the InChI of 3-(Hydroxymethyl)phenylboronic acid?

The InChI is InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2.

What is the InChIKey of 3-(Hydroxymethyl)phenylboronic acid?

The InChIKey is HGTDLKXUWVKLQX-UHFFFAOYSA-N.

What is the canonical SMILES of 3-(Hydroxymethyl)phenylboronic acid?

The canonical SMILES is B(C1=CC(=CC=C1)CO)(O)O.

What is the CAS number of 3-(Hydroxymethyl)phenylboronic acid?

The CAS number is 87199-15-3.

How many hydrogen bond donor counts does 3-(Hydroxymethyl)phenylboronic acid have?

It has 3 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 3-(Hydroxymethyl)phenylboronic acid have?

It has 3 hydrogen bond acceptor counts.

What is the exact mass of 3-(Hydroxymethyl)phenylboronic acid?

The exact mass is 152.0644743 g/mol.

Synthetic Use

Upstream Synthesis Route 1

• 5419-55-6
• 103978-12-7

• 87199-15-3

Reference: [1] Patent: WO2014/201073, 2014, A1, . Location in patent: Paragraph 00214

Upstream Synthesis Route 2

• 109-72-8
• 121-43-7
• 15852-73-0

• 87199-15-3

Reference: [1] Patent: US5444050, 1995, A,

Downstream Synthesis Route 1

• 69038-74-0
• 87199-15-3

• 901300-63-8

Reference: [1]Synlett,2006,p. 865 - 868

Downstream Synthesis Route 2

• 87199-15-3

• 1877-77-6

Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 20, p. 5652 - 5660

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