5-chloro-3-iodo-1H-indazole

• ChemBase ID: 53063
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(ccc2c(c1)c(n[nH]2)I)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(I)n[nH]2
• InChI: InChI=1S/C7H4ClIN2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
• InChIKey: ZPFBQBOZEDHSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-iodo-1H-indazole
• IUPAC Traditional name: 5-chloro-3-iodo-1H-indazole
• Synonyms: 5-Chloro-3-iodo-1H-indazole

Database IDs

• CAS Number: 351456-45-6
• MDL Number: MFCD06739146
• PubChem SID: 162057826
• PubChem CID: 22352410

CALCULATED PROPERTIES

• Acid pKa: 10.499325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8618796
• LogD (pH = 7.4): 2.8615475
• Log P: 2.8618844
• Molar Refractivity: 53.9485 cm^3
• Polarizability: 21.765009 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%