1H-indazole-6-carbaldehyde

• ChemBase ID: 88274
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: [nH]1ncc2ccc(cc12)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H6N2O/c11-5-6-1-2-7-4-9-10-8(7)3-6/h1-5H,(H,9,10)
• InChIKey: JTWYTTXTJFDYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-6-carbaldehyde
• IUPAC Traditional name: 1H-indazole-6-carbaldehyde
• Synonyms: 1H-Indazole-6-carboxaldehyde; 1H-indazole-6-carbaldehyde; 6-Formyl-1H-indazole; 1H-Indazole-6-carboxaldehyde; 6-甲酰基-1H-吲唑; 1H-吲唑-6-甲醛

Database IDs

• CAS Number: 669050-69-5
• MDL Number: MFCD06738282
• PubChem SID: 162075253
• PubChem CID: 18538368

CALCULATED PROPERTIES

• Acid pKa: 10.366264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0087901
• LogD (pH = 7.4): 1.0083522
• Log P: 1.00881
• Molar Refractivity: 42.6571 cm^3
• Polarizability: 16.543785 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 181-185 °C; 181-185°C
• Hydrophobicity(logP): 1.606

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

Sigma Aldrich - 702439

Packaging
1 g in glass bottle