6-chloro-2-(2-chloroethyl)-1H-1,3-benzodiazole

• ChemBase ID: 25185
• Molecular Formular: C9H8Cl2N2
• Molecular Mass: 215.07922
• Monoisotopic Mass: 214.00645363
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CCCl
• Canonical SMILES: ClCCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C9H8Cl2N2/c10-4-3-9-12-7-2-1-6(11)5-8(7)13-9/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: UOJBPUXYGTUGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2-chloroethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(2-chloroethyl)-3H-1,3-benzodiazole
• Synonyms: 6-Chloro-2-(2-chloroethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD08691509; MFCD09028359
• PubChem SID: 160988492
• PubChem CID: 16767313

CALCULATED PROPERTIES

• Acid pKa: 12.069758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.190803
• LogD (pH = 7.4): 2.7447038
• Log P: 2.7609699
• Molar Refractivity: 53.6666 cm^3
• Polarizability: 21.931248 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false