3,5-dichloro-1H-indazole

• ChemBase ID: 61644
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: c12c(n[nH]c1ccc(c2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)n[nH]2
• InChI: InChI=1S/C7H4Cl2N2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
• InChIKey: QQZISIWJMCCCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1H-indazole
• IUPAC Traditional name: 3,5-dichloro-1H-indazole
• Synonyms: 3,5-Dichloro-1H-indazole; 3,5-Dichloro-1H-indazole

Database IDs

• CAS Number: 36760-20-0
• MDL Number: MFCD09263200
• PubChem SID: 162027385
• PubChem CID: 268460

CALCULATED PROPERTIES

• Acid pKa: 11.494037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.724573
• LogD (pH = 7.4): 2.72454
• Log P: 2.7245743
• Molar Refractivity: 46.744 cm^3
• Polarizability: 18.462704 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C; 240-242°C; 240-242°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%