4-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 95125
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: n1c[nH]c2c1c(ccc2)F
• Canonical SMILES: Fc1cccc2c1nc[nH]2
• InChI: InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: QUQMWOHZXVXIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-fluoro-1H-1,3-benzodiazole
• Synonyms: 4-Fluoro-1H-benzimidazole 99%

Database IDs

• CAS Number: 5847-89-2
• MDL Number: MFCD08729272
• PubChem SID: 162081775
• PubChem CID: 345376

CALCULATED PROPERTIES

• Acid pKa: 12.078259
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3638707
• LogD (pH = 7.4): 1.4016876
• Log P: 1.402206
• Molar Refractivity: 35.1849 cm^3
• Polarizability: 14.295703 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C

Safety Information

• Storage Warning: Irritant