2-(trichloroethenyl)-1H-1,3-benzodiazole

• ChemBase ID: 81032
• Molecular Formular: C9H5Cl3N2
• Molecular Mass: 247.5084
• Monoisotopic Mass: 245.95183121
• SMILES: n1c(C(=C(Cl)Cl)Cl)[nH]c2c1cccc2
• Canonical SMILES: ClC(=C(Cl)Cl)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H5Cl3N2/c10-7(8(11)12)9-13-5-3-1-2-4-6(5)14-9/h1-4H,(H,13,14)
• InChIKey: ABPUJVWAGRZASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trichloroethenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(trichloroethenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(1,2,2-trichlorovinyl)-1H-benzo[d]imidazole

Database IDs

• MDL Number: MFCD00113736
• PubChem SID: 162068151
• PubChem CID: 2776873

CALCULATED PROPERTIES

• Acid pKa: 10.248025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.265313
• LogD (pH = 7.4): 3.281386
• Log P: 3.2821424
• Molar Refractivity: 69.2478 cm^3
• Polarizability: 23.706638 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true