7-chloro-1H-indazole-3-carbaldehyde

• ChemBase ID: 806285
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(n[nH]c2c(cccc12)Cl)C=O
• Canonical SMILES: Clc1cccc2c1[nH]nc2C=O
• InChI: InChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(4-12)10-11-8(5)6/h1-4H,(H,10,11)
• InChIKey: XDIRYFSRHLGYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 7-chloro-1H-indazole-3-carbaldehyde
• Synonyms: 7-CHLORO-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885519-02-8

CALCULATED PROPERTIES

• Acid pKa: 9.199164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2873127
• LogD (pH = 7.4): 2.2807243
• Log P: 2.2873979
• Molar Refractivity: 47.0767 cm^3
• Polarizability: 18.433 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%