4-fluoro-1H-indazole

• ChemBase ID: 65146
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: c1ccc2[nH]ncc2c1F
• Canonical SMILES: Fc1cccc2c1cn[nH]2
• InChI: InChI=1S/C7H5FN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: YTNDJUBXSVSRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indazole
• IUPAC Traditional name: 4-fluoro-1H-indazole
• Synonyms: 4-Fluoro-1H-indazole

Database IDs

• CAS Number: 341-23-1
• MDL Number: MFCD07371561
• PubChem SID: 162030885
• PubChem CID: 22477757

CALCULATED PROPERTIES

• Acid pKa: 12.125821
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4389936
• LogD (pH = 7.4): 1.4390014
• Log P: 1.4390097
• Molar Refractivity: 36.2895 cm^3
• Polarizability: 14.288614 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: 97%; 98%