2-chloro-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 795796
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: c12[nH]c(nc1cc(c(c2)C)C)Cl
• Canonical SMILES: Clc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C9H9ClN2/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H,11,12)
• InChIKey: LTWREDHXPZYJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-5,6-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-Chloro-5,6-diMethyl-1H-benziMidazole

Database IDs

• CAS Number: 39791-96-3

CALCULATED PROPERTIES

• Acid pKa: 9.911884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1892715
• LogD (pH = 7.4): 3.1990492
• Log P: 3.200361
• Molar Refractivity: 50.0768 cm^3
• Polarizability: 20.12185 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%