7-(trifluoromethyl)-1H-indazole

• ChemBase ID: 99955
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: [nH]1ncc2c1c(ccc2)C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1[nH]nc2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5-4-12-13-7(5)6/h1-4H,(H,12,13)
• InChIKey: NCLVEPKBXAQQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1H-indazole
• IUPAC Traditional name: 7-(trifluoromethyl)-1H-indazole
• Synonyms: 7-(Trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 885694-00-8
• MDL Number: MFCD09836171
• PubChem SID: 162086201
• PubChem CID: 20323908

CALCULATED PROPERTIES

• Acid pKa: 12.445597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1741383
• LogD (pH = 7.4): 2.1741521
• Log P: 2.1741562
• Molar Refractivity: 42.0468 cm^3
• Polarizability: 15.717428 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92.5-99.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%