2-(4-fluorophenyl)-1H-1,3-benzodiazole

• ChemBase ID: 99436
• Molecular Formular: C13H9FN2
• Molecular Mass: 212.2223632
• Monoisotopic Mass: 212.07497652
• SMILES: Fc1ccc(cc1)c1nc2c(cccc2)[nH]1
• Canonical SMILES: Fc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9FN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
• InChIKey: FPWUSPPQEHBWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-fluorophenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-Fluorophenyl)-1H-benzimidazole 97%; 2-(4-fluorophenyl)-1H-benzimidazole

Database IDs

• CAS Number: 324-27-6
• MDL Number: MFCD00224358
• PubChem SID: 162085701
• PubChem CID: 101259

CALCULATED PROPERTIES

• Acid pKa: 11.535915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.26538
• LogD (pH = 7.4): 3.424448
• Log P: 3.4269762
• Molar Refractivity: 70.2865 cm^3
• Polarizability: 24.588001 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.827

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%