2-(4-bromo-1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 101706
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: n1(ncc(c1)Br)c1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1n1ncc(c1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-9-5-12-13(6-9)10-4-2-1-3-8(10)7-14/h1-7H
• InChIKey: SHWJJFKWHUIAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)benzaldehyde
• Synonyms: 2-(4-bromo-1H-pyrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 1174064-66-4
• MDL Number: MFCD12756233
• PubChem SID: 162088402
• PubChem CID: 45594326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5403097
• LogD (pH = 7.4): 2.5403192
• Log P: 2.5403192
• Molar Refractivity: 58.6265 cm^3
• Polarizability: 22.08788 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%