5-(chloromethyl)-1H-indazole

• ChemBase ID: 87396
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1cc2cc(ccc2[nH]1)CCl
• Canonical SMILES: ClCc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H7ClN2/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4H2,(H,10,11)
• InChIKey: MINWBKTYJNPQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1H-indazole
• IUPAC Traditional name: 5-(chloromethyl)-1H-indazole
• Synonyms: 5-(Chloromethyl)-1H-indazole

Database IDs

• PubChem SID: 162104471
• PubChem CID: 44119219

CALCULATED PROPERTIES

• Acid pKa: 12.113062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8835299
• LogD (pH = 7.4): 1.8835413
• Log P: 1.8835498
• Molar Refractivity: 45.94 cm^3
• Polarizability: 18.291143 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%