4-chloro-3-iodo-1-methyl-1H-indazole

• ChemBase ID: 308167
• Molecular Formular: C8H6ClIN2
• Molecular Mass: 292.50411
• Monoisotopic Mass: 291.92642388
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)I
• Canonical SMILES: Clc1cccc2c1c(I)nn2C
• InChI: InChI=1S/C8H6ClIN2/c1-12-6-4-2-3-5(9)7(6)8(10)11-12/h2-4H,1H3
• InChIKey: QDFCCUBVRYSOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodo-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-iodo-1-methylindazole
• Synonyms: 4-chloro-3-iodo-1-methyl-1H-indazole

Database IDs

• CAS Number: 1015846-58-8
• MDL Number: MFCD09971280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9855602
• LogD (pH = 7.4): 2.9855604
• Log P: 2.9855604
• Molar Refractivity: 69.1645 cm^3
• Polarizability: 23.515003 Å^3
• Polar Surface Area: 17.82 Å^2