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

• ChemBase ID: 25184
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: n1c([nH]c2c1ccc(c2)C)CCCl
• Canonical SMILES: ClCCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C10H11ClN2/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: DJFLGANITLDWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691513; MFCD20502528
• PubChem SID: 160988491
• PubChem CID: 28063666

CALCULATED PROPERTIES

• Acid pKa: 12.642784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9210703
• LogD (pH = 7.4): 2.640776
• Log P: 2.6703467
• Molar Refractivity: 53.903 cm^3
• Polarizability: 21.826635 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