5-fluoro-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 100687
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: n1c([nH]c2c1cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C8H7FN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: IWDUKSHNFODGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-Fluoro-2-methylbenzimidazole

Database IDs

• CAS Number: 118469-15-1
• MDL Number: MFCD00792439
• PubChem SID: 162087842
• PubChem CID: 2775375

CALCULATED PROPERTIES

• Acid pKa: 12.775603
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.72417843
• LogD (pH = 7.4): 1.4902083
• Log P: 1.5252707
• Molar Refractivity: 39.6256 cm^3
• Polarizability: 16.05107 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%