4-(1-Phenyl-1H-benzimidazol-2-yl)phenylboronic acid

• CAS: 952514-79-3
• Catalog Number: ACM952514793
• Category: Boronic Acids
• Molecular Weight: 314.1g/mol
• Molecular Formula: C19H15BN2O2
• Synonyms: Boronic acid, B-[4-(1-phenyl-1H-benzimidazol-2-yl)phenyl]-;4-(1-Phenyl-1H-benzimidazol-2-yl)phenylboronic acid;B-[4-(1-Phenyl-1H-benzimidazol-2-yl)phenyl]boronic acid
• IUPAC Name: [4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
• Canonical SMILES: B(C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2C4=CC=CC=C4)(O)O
• InChI: InChI=1S/C19H15BN2O2/c23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-13,23-24H
• InChI Key: PBSIVXAPTBHFFV-UHFFFAOYSA-N
• Complexity: 408
• Covalently-Bonded Unit Count: 1
• Exact Mass: 314.122658g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Heavy Atom Count: 24
• Monoisotopic Mass: 314.122658g/mol
• Rotatable Bond Count: 3

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C19H15BN2O2.

What is the molecular weight of the compound?

The molecular weight of the compound is 314.1 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is [4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid.

What is the InChI representation of the compound?

The InChI representation of the compound is InChI=1S/C19H15BN2O2/c23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-13,23-24H.

What is the InChIKey of the compound?

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

What is the canonical SMILES representation of the compound?

The canonical SMILES representation of the compound is B(C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2C4=CC=CC=C4)(O)O.

What is the CAS number of the compound?

The CAS number of the compound is 952514-79-3.

What is the European Community (EC) number of the compound?

The European Community (EC) number of the compound is 808-176-8.

What is the DSSTox Substance ID of the compound?

The DSSTox Substance ID of the compound is DTXSID80693030.

Is the compound a canonicalized form?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 5419-55-6
• 2620-76-0

• 952514-79-3

Reference: [1] Patent: CN104073249, 2016, B, . Location in patent: Paragraph 0065; 0073; 0074

Upstream Synthesis Route 2

• 121-43-7
• 7732-18-5
• 2620-76-0

• 952514-79-3

Reference: [1] Patent: CN103524399, 2016, B, . Location in patent: Paragraph 0140-0142;0143

Upstream Synthesis Route 3

• 5419-55-6
• 7732-18-5
• 2620-76-0

• 952514-79-3

Reference: [1] Patent: CN104030988, 2016, B, . Location in patent: Paragraph 0061; 0063; 0067; 0068

Upstream Synthesis Route 4

• 2620-76-0

• 952514-79-3

Reference: [1]Journal of Materials Chemistry,2011,vol. 21,p. 1846 - 1851

Downstream Synthesis Route 1

• 790674-48-5
• 952514-79-3

• 1274565-72-8

Reference: [1]Journal of Materials Chemistry,2011,vol. 21,p. 1846 - 1851

Downstream Synthesis Route 2

• 952514-79-3
• 171408-84-7

• 1274565-70-6

Reference: [1]Journal of Materials Chemistry,2011,vol. 21,p. 1846 - 1851

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