3-(chloromethyl)-1H-indazole

• ChemBase ID: 802307
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(n[nH]c2ccccc12)CCl
• Canonical SMILES: ClCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C8H7ClN2/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,5H2,(H,10,11)
• InChIKey: FNTWTKVKNSOHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1H-indazole
• IUPAC Traditional name: 3-(chloromethyl)-1H-indazole
• Synonyms: 3-(CHLOROMETHYL)-1H-INDAZOLE

Database IDs

• CAS Number: 98553-89-0

CALCULATED PROPERTIES

• Acid pKa: 11.61764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9650154
• LogD (pH = 7.4): 1.964996
• Log P: 1.9650216
• Molar Refractivity: 45.4178 cm^3
• Polarizability: 18.29415 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%