2-(4-chloro-1H-pyrazol-1-yl)acetaldehyde

• ChemBase ID: 37444
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1(ncc(c1)Cl)CC=O
• Canonical SMILES: Clc1cn(nc1)CC=O
• InChI: InChI=1S/C5H5ClN2O/c6-5-3-7-8(4-5)1-2-9/h2-4H,1H2
• InChIKey: MPUHGQCRCWCHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)acetaldehyde
• Synonyms: (4-Chloro-1H-pyrazol-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD04969646
• PubChem SID: 161000751
• PubChem CID: 25220510

CALCULATED PROPERTIES

• Acid pKa: 13.187259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32450485
• LogD (pH = 7.4): 0.32451674
• Log P: 0.3245176
• Molar Refractivity: 44.9254 cm^3
• Polarizability: 12.885669 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false