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

• ChemBase ID: 798314
• Molecular Formular: C9H4ClF5N2
• Molecular Mass: 270.586476
• Monoisotopic Mass: 269.99831692
• SMILES: c12[nH]c(nc1ccc(c2)Cl)C(C(F)(F)F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H4ClF5N2/c10-4-1-2-5-6(3-4)17-7(16-5)8(11,12)9(13,14)15/h1-3H,(H,16,17)
• InChIKey: HHNGOBUJWGLZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pentafluoroethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(pentafluoroethyl)-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-(perfluoroethyl)benzimidazole

Database IDs

• CAS Number: 58457-67-3

CALCULATED PROPERTIES

• Acid pKa: 9.521013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8156548
• LogD (pH = 7.4): 3.8166637
• Log P: 3.8195848
• Molar Refractivity: 49.8922 cm^3
• Polarizability: 19.354855 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%