7-chloro-1H-indazole

• ChemBase ID: 43264
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c12[nH]ncc1cccc2Cl
• Canonical SMILES: Clc1cccc2c1[nH]nc2
• InChI: InChI=1S/C7H5ClN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
• InChIKey: WIYOYUQVNPTVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indazole
• IUPAC Traditional name: 7-chloro-1H-indazole
• Synonyms: 7-Chloro-1H-indazole

Database IDs

• CAS Number: 37435-12-4
• MDL Number: MFCD07368214
• PubChem SID: 162048027
• PubChem CID: 11116249

CALCULATED PROPERTIES

• Acid pKa: 10.127836
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9003216
• LogD (pH = 7.4): 1.89956
• Log P: 1.9003524
• Molar Refractivity: 40.8779 cm^3
• Polarizability: 16.521942 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

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

Product Information

• Purity: >95%; 98%