4-fluoro-7-nitro-1H-indazole

• ChemBase ID: 42666
• Molecular Formular: C7H4FN3O2
• Molecular Mass: 181.1239632
• Monoisotopic Mass: 181.0287546
• SMILES: c1(ccc(c2c1cn[nH]2)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1[nH]nc2)F
• InChI: InChI=1S/C7H4FN3O2/c8-5-1-2-6(11(12)13)7-4(5)3-9-10-7/h1-3H,(H,9,10)
• InChIKey: CVMZDSQFDHLYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-7-nitro-1H-indazole
• IUPAC Traditional name: 4-fluoro-7-nitro-1H-indazole
• Synonyms: 4-Fluoro-7-nitro-1H-indazole

Database IDs

• CAS Number: 866144-02-7
• MDL Number: MFCD03787365
• PubChem SID: 162047429
• PubChem CID: 1489294

CALCULATED PROPERTIES

• Acid pKa: 12.116829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3789922
• LogD (pH = 7.4): 1.3789856
• Log P: 1.3789939
• Molar Refractivity: 43.6142 cm^3
• Polarizability: 16.26666 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%