2-(2-chloroethyl)-6,7-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 307061
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCCl
• Canonical SMILES: ClCCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C11H13ClN2/c1-7-3-4-9-11(8(7)2)14-10(13-9)5-6-12/h3-4H,5-6H2,1-2H3,(H,13,14)
• InChIKey: ASXYWWHYKCRPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-6,7-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-chloroethyl)-4,5-dimethyl-3H-1,3-benzodiazole
• Synonyms: 2-(2-chloroethyl)-6,7-dimethyl-1H-benzimidazole

Database IDs

• CAS Number: 915924-16-2
• MDL Number: MFCD20502529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0955133
• LogD (pH = 7.4): 3.0876443
• Log P: 3.183768
• Molar Refractivity: 58.9442 cm^3
• Polarizability: 23.591572 Å^3
• Polar Surface Area: 28.68 Å^2