2-chloro-6-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 246513
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1(c(n2nccc2)cccc1Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)cccc1n1cccn1
• InChI: InChI=1S/C10H7ClN2O/c11-9-3-1-4-10(8(9)7-14)13-6-2-5-12-13/h1-7H
• InChIKey: BULVWSWDCIRHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 2-chloro-6-(pyrazol-1-yl)benzaldehyde
• Synonyms: 2-chloro-6-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156412
• PubChem SID: 164302423
• PubChem CID: 28603800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.375555
• LogD (pH = 7.4): 2.3756106
• Log P: 2.3756113
• Molar Refractivity: 55.8085 cm^3
• Polarizability: 21.187607 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%