5-bromo-2-(1-chloroethyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 268552
• Molecular Formular: C9H9BrCl2N2
• Molecular Mass: 295.99116
• Monoisotopic Mass: 293.93261566
• SMILES: n1c([nH]c2c1cc(cc2)Br)C(Cl)C.Cl
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)C(Cl)C.Cl
• InChI: InChI=1S/C9H8BrClN2.ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;/h2-5H,1H3,(H,12,13);1H
• InChIKey: PECALOUHICJINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1-chloroethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-bromo-2-(1-chloroethyl)-1H-1,3-benzodiazole hydrochloride
• Synonyms: 5-bromo-2-(1-chloroethyl)-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD16622145
• PubChem SID: 164324462
• PubChem CID: 47003348

CALCULATED PROPERTIES

• Acid pKa: 11.304784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1842022
• LogD (pH = 7.4): 3.256372
• Log P: 3.2574294
• Molar Refractivity: 56.2791 cm^3
• Polarizability: 22.912527 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.597

Product Information

• Purity: 95%