4-Bromo-3-methylphenylboronic acid N-butyldiethanolamine ester

• CAS: 1451391-62-0
• Catalog Number: ACM1451391620
• Category: Boronic Esters

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is 2-(4-bromo-3-methylphenyl)-6-butyl-1,3,6,2-dioxazaborocane.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C15H23BBrNO2/c1-3-4-7-18-8-10-19-16(20-11-9-18)14-5-6-15(17)13(2)12-14/h5-6,12H,3-4,7-11H2,1-2H3.

What is the InChIKey of the compound?

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

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B1(OCCN(CCO1)CCCC)C2=CC(=C(C=C2)Br)C.

What is the molecular weight of the compound?

The molecular weight of the compound is 340.1 g/mol.

How many hydrogen bond donor atoms does the compound have?

The compound has 0 hydrogen bond donor atoms.

How many hydrogen bond acceptor atoms does the compound have?

The compound has 3 hydrogen bond acceptor atoms.

How many rotatable bonds does the compound have?

The compound has 4 rotatable bonds.

What is the exact mass of the compound?

The exact mass of the compound is 339.10052 g/mol.

Is the compound canonicalized?

Yes, the compound is canonicalized.