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

• ChemBase ID: 294250
• Molecular Formular: C7H4ClFN2
• Molecular Mass: 170.5714632
• Monoisotopic Mass: 170.00470404
• SMILES: Fc1ccc2c(nc(Cl)[nH]2)c1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)Cl
• InChI: InChI=1S/C7H4ClFN2/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,(H,10,11)
• InChIKey: UZIXQYXXJBMILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-Chloro-5-fluorobenzimidazole

Database IDs

• CAS Number: 108662-49-3
• MDL Number: MFCD08457967
• PubChem SID: 180679781
• PubChem CID: 11615253

CALCULATED PROPERTIES

• Acid pKa: 9.502796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3135343
• LogD (pH = 7.4): 2.3131924
• Log P: 2.3162203
• Molar Refractivity: 40.2108 cm^3
• Polarizability: 16.273804 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%