2-(2-chloroethyl)-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 25186
• Molecular Formular: C9H8ClFN2
• Molecular Mass: 198.6246232
• Monoisotopic Mass: 198.03600417
• SMILES: n1c([nH]c2c1ccc(c2)F)CCCl
• Canonical SMILES: ClCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C9H8ClFN2/c10-4-3-9-12-7-2-1-6(11)5-8(7)13-9/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: XTIREQQKBRLBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-chloroethyl)-5-fluoro-3H-1,3-benzodiazole
• Synonyms: 2-(2-Chloroethyl)-6-fluoro-1H-benzimidazole

Database IDs

• CAS Number: 915923-27-2
• MDL Number: MFCD16860562; MFCD08691512
• PubChem SID: 160988493
• PubChem CID: 28063665

CALCULATED PROPERTIES

• Acid pKa: 12.029851
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6301504
• LogD (pH = 7.4): 2.276889
• Log P: 2.2996273
• Molar Refractivity: 49.0782 cm^3
• Polarizability: 19.730125 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false