1H-indazole-3-carbaldehyde

• ChemBase ID: 87322
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: [nH]1nc(c2c1cccc2)C=O
• Canonical SMILES: O=Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)
• InChIKey: VXOSGHMXAYBBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 1H-indazole-3-carbaldehyde
• Synonyms: 3-Formyl-1H-indazole; 1H-Indazole-3-carboxaldehyde; 1H-Indazole-3-carboxaldehyde; 1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 5235/10/9; 5235-10-9
• MDL Number: MFCD04972468
• PubChem SID: 162074429
• PubChem CID: 11367068

CALCULATED PROPERTIES

• Acid pKa: 10.274023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6833457
• LogD (pH = 7.4): 1.6827873
• Log P: 1.6833532
• Molar Refractivity: 42.2719 cm^3
• Polarizability: 16.553768 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

Sigma Aldrich - 734829

Packaging
500 mg in glass bottle