1-(2-chloroethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 269197
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1n(cc(c1)C=O)CCCl
• Canonical SMILES: ClCCn1cc(cn1)C=O
• InChI: InChI=1S/C6H7ClN2O/c7-1-2-9-4-6(5-10)3-8-9/h3-5H,1-2H2
• InChIKey: KSLJPAOCJHQWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-chloroethyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-chloroethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 864723-36-4
• MDL Number: MFCD03727245
• PubChem SID: 164325107
• PubChem CID: 4712266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7780779
• LogD (pH = 7.4): 0.7780978
• Log P: 0.77809805
• Molar Refractivity: 50.8887 cm^3
• Polarizability: 14.543587 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%