4-bromo-1-methyl-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 73659
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1c(c(cn1C)Br)C=O
• Canonical SMILES: O=Cc1nn(cc1Br)C
• InChI: InChI=1S/C5H5BrN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
• InChIKey: KGIYMMPLYIITLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-1-methylpyrazole-3-carbaldehyde
• Synonyms: 4-Bromo-3-formyl-1-methyl-1H-pyrazole; 4-Bromo-1-methyl-1H-pyrazole-3-carboxaldehyde 95%; 4-bromo-1-methyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 287917-96-8
• MDL Number: MFCD00103235
• PubChem SID: 162038578
• PubChem CID: 2735595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5569035
• LogD (pH = 7.4): 1.556904
• Log P: 1.556904
• Molar Refractivity: 48.783 cm^3
• Polarizability: 13.862494 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%