3-bromo-7-fluoro-1H-indazole

• ChemBase ID: 68251
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: [nH]1nc(c2cccc(c12)F)Br
• Canonical SMILES: Fc1cccc2c1[nH]nc2Br
• InChI: InChI=1S/C7H4BrFN2/c8-7-4-2-1-3-5(9)6(4)10-11-7/h1-3H,(H,10,11)
• InChIKey: IXPRELOGGMJHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-fluoro-1H-indazole
• IUPAC Traditional name: 3-bromo-7-fluoro-1H-indazole
• Synonyms: 3-Bromo-7-fluoro-1H-indazole

Database IDs

• CAS Number: 1257853-72-7
• MDL Number: MFCD13193285
• PubChem SID: 162033983
• PubChem CID: 56763821

CALCULATED PROPERTIES

• Acid pKa: 8.976185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4131417
• LogD (pH = 7.4): 2.4021924
• Log P: 2.4132843
• Molar Refractivity: 44.7545 cm^3
• Polarizability: 17.239452 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+%; 97%