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

• ChemBase ID: 98818
• Molecular Formular: C9H5F5N2
• Molecular Mass: 236.141416
• Monoisotopic Mass: 236.03728927
• SMILES: [nH]1c2ccccc2nc1C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(c1nc2c([nH]1)cccc2)(F)F)(F)F
• InChI: InChI=1S/C9H5F5N2/c10-8(11,9(12,13)14)7-15-5-3-1-2-4-6(5)16-7/h1-4H,(H,15,16)
• InChIKey: MRDUDGYTAUTZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluoroethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pentafluoroethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Pentafluoroethyl)-1H-benzimidazole; 2-Perfluoroethyl-1H-benzimidazole; 2-(pentafluoroethyl)benzimidazole

Database IDs

• CAS Number: 383-08-4
• PubChem SID: 162085181
• PubChem CID: 12751213

CALCULATED PROPERTIES

• Acid pKa: 9.881433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2111063
• LogD (pH = 7.4): 3.2142289
• Log P: 3.2155402
• Molar Refractivity: 45.0874 cm^3
• Polarizability: 17.342403 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%