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

• ChemBase ID: 277472
• Molecular Formular: C13H8ClFN2
• Molecular Mass: 246.6674232
• Monoisotopic Mass: 246.03600417
• SMILES: c1(nc2c([nH]1)cccc2)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1c1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C13H8ClFN2/c14-8-4-3-5-9(15)12(8)13-16-10-6-1-2-7-11(10)17-13/h1-7H,(H,16,17)
• InChIKey: ZLRTXCHFIYZEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-chloro-6-fluorophenyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD00119889
• PubChem SID: 164333382
• PubChem CID: 19224102

CALCULATED PROPERTIES

• Acid pKa: 10.745212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9860268
• LogD (pH = 7.4): 4.03025
• Log P: 4.0310206
• Molar Refractivity: 75.0913 cm^3
• Polarizability: 26.446192 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.297

Product Information

• Purity: 95%