2-butyl-5,6-dichloro-1H-1,3-benzodiazole

• ChemBase ID: 44610
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: n1c2c([nH]c1CCCC)cc(c(c2)Cl)Cl
• Canonical SMILES: CCCCc1[nH]c2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C11H12Cl2N2/c1-2-3-4-11-14-9-5-7(12)8(13)6-10(9)15-11/h5-6H,2-4H2,1H3,(H,14,15)
• InChIKey: NGCHZYDKACGPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5,6-dichloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-butyl-5,6-dichloro-3H-1,3-benzodiazole
• Synonyms: 2-Butyl-5,6-dichloro-1H-1,3-benzimidazole

Database IDs

• CAS Number: 133052-59-2
• MDL Number: MFCD08064759
• PubChem SID: 162049373
• PubChem CID: 15129927

CALCULATED PROPERTIES

• Acid pKa: 12.229582
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5775547
• LogD (pH = 7.4): 4.16215
• Log P: 4.180331
• Molar Refractivity: 62.8477 cm^3
• Polarizability: 25.6938 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%