6-chloro-1H-indazole

• ChemBase ID: 63205
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1cc2c(cc(cc2)Cl)[nH]1
• Canonical SMILES: Clc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
• InChIKey: VUZQHUVRBPILAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indazole
• IUPAC Traditional name: 6-chloro-1H-indazole
• Synonyms: 6-Chloro-1H-indazole

Database IDs

• CAS Number: 698-25-9
• MDL Number: MFCD07774234
• PubChem SID: 162028944
• PubChem CID: 417524

CALCULATED PROPERTIES

• Acid pKa: 11.538429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.900332
• LogD (pH = 7.4): 1.9003214
• Log P: 1.9003524
• Molar Refractivity: 40.8779 cm^3
• Polarizability: 16.5022 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%; 95+%; 98%