2-(2,4-dichlorophenyl)-1H-1,3-benzodiazole

• ChemBase ID: 61390
• Molecular Formular: C13H8Cl2N2
• Molecular Mass: 263.12202
• Monoisotopic Mass: 262.00645363
• SMILES: c1(nc2c([nH]1)cccc2)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H8Cl2N2/c14-8-5-6-9(10(15)7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,(H,16,17)
• InChIKey: FEFXAMYFMLSALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2,4-Dichlorophenyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00224350
• PubChem SID: 162027131
• PubChem CID: 278826

CALCULATED PROPERTIES

• Acid pKa: 11.236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.393709
• LogD (pH = 7.4): 4.4909024
• Log P: 4.4923635
• Molar Refractivity: 79.6797 cm^3
• Polarizability: 28.66099 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false