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

• ChemBase ID: 68261
• Molecular Formular: C7H4ClFN2
• Molecular Mass: 170.5714632
• Monoisotopic Mass: 170.00470404
• SMILES: c1([nH]c2c(n1)c(ccc2)F)Cl
• Canonical SMILES: Clc1nc2c([nH]1)cccc2F
• InChI: InChI=1S/C7H4ClFN2/c8-7-10-5-3-1-2-4(9)6(5)11-7/h1-3H,(H,10,11)
• InChIKey: ZFSLVIPTTSYCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-4-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-Chloro-4-fluoro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 256519-11-6
• MDL Number: MFCD17214991
• PubChem SID: 162033993
• PubChem CID: 23441219

CALCULATED PROPERTIES

• Acid pKa: 9.244934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3160176
• LogD (pH = 7.4): 2.3108158
• Log P: 2.3162203
• Molar Refractivity: 40.2108 cm^3
• Polarizability: 16.277311 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%