5-chloro-1H-indazole

• ChemBase ID: 51468
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: FVNCILPDWNBPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indazole
• IUPAC Traditional name: 1H-indazole, 5-chloro-
• Synonyms: 5-Chloro-1H-indazole

Database IDs

• CAS Number: 698-26-0
• MDL Number: MFCD00022785; MFCD20502633
• PubChem SID: 162056231
• PubChem CID: 69681

CALCULATED PROPERTIES

• Acid pKa: 12.017468
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9003333
• LogD (pH = 7.4): 1.9003419
• Log P: 1.9003524
• Molar Refractivity: 40.8779 cm^3
• Polarizability: 16.500286 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%