1H-indazole-5-carbaldehyde

• ChemBase ID: 65043
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1(ccc2[nH]ncc2c1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H6N2O/c11-5-6-1-2-8-7(3-6)4-9-10-8/h1-5H,(H,9,10)
• InChIKey: YJKMYHNMBGQQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-5-carbaldehyde
• IUPAC Traditional name: 1H-indazole-5-carbaldehyde
• Synonyms: 1H-Indazole-5-carboxaldehyde; Indazole-5-carboxaldehyde; 1H-Indazole-5-carbaldehyde; 5-Formyl-1H-indazole; 5-甲酰基-1H-吲唑; 吲唑-5-甲醛

Database IDs

• CAS Number: 253801-04-6
• MDL Number: MFCD06738280
• PubChem SID: 162030782
• PubChem CID: 21250644

CALCULATED PROPERTIES

• Acid pKa: 11.437594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.008799
• LogD (pH = 7.4): 1.0087711
• Log P: 1.00881
• Molar Refractivity: 42.6571 cm^3
• Polarizability: 16.541407 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C; 115-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

Sigma Aldrich - 702285

Packaging
1 g in glass bottle