Chemical Properties of Broxaldine (CAS 3684-46-6)

InChI

InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3

InChI Key

IJTPLVAAROHGGB-UHFFFAOYSA-N

Formula

C17H11Br2NO2

SMILES

Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1

Molecular Weight¹

421.08

CAS

3684-46-6

Other Names

• 8-Quinolinol, 5,7-dibromo-2-methyl-, benzoate
• 5,7-Dibromo-2-methyl-8-quinolinol benzoate ester
• Brobenzoxaldine
• 5,7-Dibrom-2-methyl-8-chinolyl benzoat
• 5,7-Dibromo-8-benzoyloxyquinaldine

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-7.93		Crippen Calculated Property
logPoct/wat	5.287		Crippen Calculated Property
McVol	235.830	ml/mol	McGowan Calculated Property
Inp	[2686.00; 2686.00]
Inp	2686.00		NIST
Inp	2686.00		NIST

Similar Compounds

Find more compounds similar to Broxaldine.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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