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

• ChemBase ID: 60184
• Molecular Formular: C8H5Cl3N2
• Molecular Mass: 235.4977
• Monoisotopic Mass: 233.95183121
• SMILES: c1(nc2c([nH]1)cccc2)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1nc2c([nH]1)cccc2)(Cl)Cl
• InChI: InChI=1S/C8H5Cl3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
• InChIKey: ZVFSYTFFWGYEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trichloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(trichloromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Trichloromethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00022677
• PubChem SID: 162025925
• PubChem CID: 77133

CALCULATED PROPERTIES

• Acid pKa: 10.551781
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1160092
• LogD (pH = 7.4): 3.1344445
• Log P: 3.134957
• Molar Refractivity: 54.9238 cm^3
• Polarizability: 22.0255 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