6-(chloromethyl)-1H-indazole

• ChemBase ID: 87397
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: [nH]1ncc2ccc(cc12)CCl
• Canonical SMILES: ClCc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H7ClN2/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H,4H2,(H,10,11)
• InChIKey: ODXPUHSZXVWKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1H-indazole
• IUPAC Traditional name: 6-(chloromethyl)-1H-indazole
• Synonyms: 6-(Chloromethyl)-1H-indazole

Database IDs

• PubChem SID: 162104500
• PubChem CID: 44119231

CALCULATED PROPERTIES

• Acid pKa: 12.017261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8835295
• LogD (pH = 7.4): 1.8835393
• Log P: 1.8835498
• Molar Refractivity: 45.94 cm^3
• Polarizability: 18.29119 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%