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

• ChemBase ID: 101705
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: n1(ncc(c1)Br)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)n1ncc(c1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-9-5-12-13(6-9)10-3-1-8(7-14)2-4-10/h1-7H
• InChIKey: WRORMQDKQSKVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1174064-63-1
• MDL Number: MFCD12756238
• PubChem SID: 162088865
• PubChem CID: 45594325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5403094
• LogD (pH = 7.4): 2.5403192
• Log P: 2.5403192
• Molar Refractivity: 58.6265 cm^3
• Polarizability: 22.083698 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%