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

• ChemBase ID: 288243
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: O=Cc1ccc(n2nccc2)cc1Cl
• Canonical SMILES: O=Cc1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C10H7ClN2O/c11-10-6-9(3-2-8(10)7-14)13-5-1-4-12-13/h1-7H
• InChIKey: SLALOCOMXZNERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1186663-54-6
• MDL Number: MFCD11656800
• PubChem SID: 180673774
• PubChem CID: 53429574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3755543
• LogD (pH = 7.4): 2.3756106
• Log P: 2.3756113
• Molar Refractivity: 55.8085 cm^3
• Polarizability: 21.183784 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%