6-fluoro-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 16144
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)O
• InChI: InChI=1S/C8H5FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: TYXHLKWWJIWESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-3H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 6-Fluoro-1H-benzoimidazole-2-carboxylic acid

Database IDs

• CAS Number: 876710-76-8
• MDL Number: MFCD06739058
• PubChem SID: 160979451
• PubChem CID: 3157481

CALCULATED PROPERTIES

• Acid pKa: 1.8586876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82000643
• LogD (pH = 7.4): -1.9927942
• Log P: 0.8625723
• Molar Refractivity: 41.9183 cm^3
• Polarizability: 16.707544 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%