4-chloro-6-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 94615
• Molecular Formular: C8H4ClF3N2
• Molecular Mass: 220.5789696
• Monoisotopic Mass: 220.00151048
• SMILES: [nH]1c2c(c(cc(c2)C(F)(F)F)Cl)nc1
• Canonical SMILES: Clc1cc(cc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)
• InChIKey: MKRPZDBFYQLJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4-Chloro-6-(trifluoromethyl)-1H-benzimidazole 97%

Database IDs

• CAS Number: 175135-13-4
• MDL Number: MFCD00067733
• PubChem SID: 162081269
• PubChem CID: 2736676

CALCULATED PROPERTIES

• Acid pKa: 11.718809
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.648648
• LogD (pH = 7.4): 2.7400386
• Log P: 2.7413971
• Molar Refractivity: 45.747 cm^3
• Polarizability: 17.72715 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

Safety Information

• Storage Warning: Irritant