4-chloro-1H-indazole

• ChemBase ID: 43260
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c12c([nH]nc1)cccc2Cl
• Canonical SMILES: Clc1cccc2c1cn[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: CQTGQYVQJOJQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indazole
• IUPAC Traditional name: 4-chloro-1H-indazole
• Synonyms: 4-Chloro-1H-indazole

Database IDs

• CAS Number: 13096-96-3
• MDL Number: MFCD00211065; MFCD20502606
• PubChem SID: 162048023
• PubChem CID: 393037

CALCULATED PROPERTIES

• Acid pKa: 11.764686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9003385
• LogD (pH = 7.4): 1.9003339
• Log P: 1.9003524
• Molar Refractivity: 40.8779 cm^3
• Polarizability: 16.514198 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%