4-bromo-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 29838
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: [nH]1ncc(c1C=O)Br
• Canonical SMILES: Brc1cn[nH]c1C=O
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
• InChIKey: UWGFONONBAIDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 4-bromo-2H-pyrazole-3-carbaldehyde
• Synonyms: 4-Bromo-1H-pyrazole-5-carbaldehyde; 4-Bromo-5-formyl-1H-pyrazole; 4-Bromo-1H-pyrazole-5-carboxaldehyde

Database IDs

• CAS Number: 1007346-33-9; 287917-97-9
• MDL Number: MFCD00831607
• PubChem SID: 160993145
• PubChem CID: 2782154

CALCULATED PROPERTIES

• Acid pKa: 8.527455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67828405
• LogD (pH = 7.4): 0.6482435
• Log P: 0.6786859
• Molar Refractivity: 33.8297 cm^3
• Polarizability: 12.155689 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 90+%; 95%