3-Cyanophenylboronic acid

• CAS: 150255-96-2
• Catalog Number: ACM150255962
• Category: Boronic Acids
• Molecular Weight: 146.94g/mol
• Molecular Formula: C7H6BNO2
• Synonyms: RARECHEM AH PB 0207;AKOS BRN-0075;3-CYANOPHENYLBORONIC ACID;3-CYANOBENZENEBORONIC ACID;3-Boronobenzonitrile~3-Cyanophenylboronic acid;Boronic acid, (3-cyanophenyl)- (9CI);3-Cyanophenylboronic;3-boronobenzonitrile
• IUPAC Name: (3-cyanophenyl)boronic acid
• Canonical SMILES: B(C1=CC(=CC=C1)C#N)(O)O
• InChI: InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
• InChI Key: XDBHWPLGGBLUHH-UHFFFAOYSA-N
• Complexity: 175
• Covalently-Bonded Unit Count: 1
• Exact Mass: 147.049159g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Heavy Atom Count: 11
• Monoisotopic Mass: 147.049159g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is (3-cyanophenyl)boronic acid.

What is the molecular formula of the compound?

The molecular formula of the compound is C7H6BNO2.

What is the molecular weight of the compound?

The molecular weight of the compound is 146.94 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H.

What is the InChIKey of the compound?

The InChIKey of the compound is XDBHWPLGGBLUHH-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B(C1=CC(=CC=C1)C#N)(O)O.

What is the CAS number of the compound?

The CAS number of the compound is 150255-96-2.

What is the ChEMBL ID of the compound?

The ChEMBL ID of the compound is CHEMBL485740.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 3 hydrogen bond acceptor counts.

Synthetic Use

Upstream Synthesis Route 1

• 5419-55-6
• 6952-59-6

• 150255-96-2

Reference: [1] Patent: EP1179527, 2002, A1, . Location in patent: Page 19-20

Downstream Synthesis Route 1

• 5912-35-6
• 150255-96-2

• 207279-14-9

Reference: [1]Archiv der Pharmazie,1996,vol. 329,p. 73 - 82

Downstream Synthesis Route 2

• 52718-95-3
• 150255-96-2

• 218138-59-1

Reference: [1]Patent: US6060491,2000,A

Downstream Synthesis Route 3

• 150255-96-2

• 873-62-1

Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 10, p. 5236 - 5241

Downstream Synthesis Route 4

• 150255-96-2

• 25487-66-5

Reference: [1] Patent: US2009/286995, 2009, A1, . Location in patent: Page/Page column 4

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