4-(chloromethyl)-1H-indazole

• ChemBase ID: 803497
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1n[nH]c2cccc(c12)CCl
• Canonical SMILES: ClCc1cccc2c1cn[nH]2
• InChI: InChI=1S/C8H7ClN2/c9-4-6-2-1-3-8-7(6)5-10-11-8/h1-3,5H,4H2,(H,10,11)
• InChIKey: YWXHEIMWLKXGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1H-indazole
• IUPAC Traditional name: 4-(chloromethyl)-1H-indazole
• Synonyms: 4-(CHLOROMETHYL)-1H-INDAZOLE

Database IDs

• CAS Number: 944898-78-6

CALCULATED PROPERTIES

• Acid pKa: 12.019471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8835319
• LogD (pH = 7.4): 1.8835393
• Log P: 1.8835498
• Molar Refractivity: 45.94 cm^3
• Polarizability: 18.292011 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%