4-Cyanobenzeneboronic acid, pinacol ester

• Catalog Number: ACM171364822
• Product Name: 4-Cyanobenzeneboronic acid, pinacol ester
• CAS: 171364-82-2
• Category: Other
• Synonyms: 527556_ALDRICH, BM063, 4-Cyanophenylboronic acid pinacol ester, ST5405628, 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, 171364-82-2
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Molecular Weight: 229.08
• Molecular Formula: C₁₃H₁₆BNO₂
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C#N
• InChI Key: HOPDTPGXBZCBNP-UHFFFAOYSA-N
• Boiling Point: 345.8ºC at 760 mmHg
• Melting Point: 95-99ºC(lit.)
• Flash Point: 162.9ºC
• Density: 1.06 g/cm³
• Appearance: light yellow to orange or light tan crystalline powder
• Exact Mass: 229.12700
• Hazard Statements: Xi
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Safety Description: S26
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 4-Cyanobenzeneboronic acid, pinacol ester?

The molecular formula is C13H16BNO2.

What is the molecular weight of 4-Cyanobenzeneboronic acid, pinacol ester?

The molecular weight is 229.08 g/mol.

What is the IUPAC name of 4-Cyanobenzeneboronic acid, pinacol ester?

The IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the InChI of 4-Cyanobenzeneboronic acid, pinacol ester?

The InChI is InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3.

What is the InChIKey of 4-Cyanobenzeneboronic acid, pinacol ester?

The InChIKey is HOPDTPGXBZCBNP-UHFFFAOYSA-N.

What is the canonical SMILES of 4-Cyanobenzeneboronic acid, pinacol ester?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C#N.

What is the CAS number of 4-Cyanobenzeneboronic acid, pinacol ester?

The CAS number is 171364-82-2.

What is the European Community (EC) number of 4-Cyanobenzeneboronic acid, pinacol ester?

The European Community (EC) number is 626-346-8.

What is the DSSTox Substance ID of 4-Cyanobenzeneboronic acid, pinacol ester?

The DSSTox Substance ID is DTXSID30370405.

Is 4-Cyanobenzeneboronic acid, pinacol ester a canonicalized compound?

Yes, it is canonicalized according to PubChem.