6-fluoro-1H-indazole

• ChemBase ID: 67398
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: [nH]1ncc2ccc(cc12)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5FN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
• InChIKey: CFMZDEQEVCDMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indazole
• IUPAC Traditional name: 6-fluoro-1H-indazole
• Synonyms: 6-Fluoro-1H-indazole

Database IDs

• CAS Number: 348-25-4
• MDL Number: MFCD07371562
• PubChem SID: 162033133
• PubChem CID: 17842350

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4389989
• Log P: 1.4390097
• Molar Refractivity: 36.2895 cm^3
• Polarizability: 14.284664 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.007631
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4389874

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%