1-(2,4-dichlorophenyl)-1H-pyrazol-4-ol

• ChemBase ID: 41474
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n1(ncc(c1)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ncc(c1)O
• InChI: InChI=1S/C9H6Cl2N2O/c10-6-1-2-9(8(11)3-6)13-5-7(14)4-12-13/h1-5,14H
• InChIKey: KNOFJPJDYVWHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H-pyrazol-4-ol
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)pyrazol-4-ol
• Synonyms: 1-(2,4-Dichlorophenyl)-1H-pyrazol-4-ol

Database IDs

• MDL Number: MFCD03791221
• PubChem SID: 162046237
• PubChem CID: 2763973

CALCULATED PROPERTIES

• Acid pKa: 7.6832676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9608276
• LogD (pH = 7.4): 2.788864
• Log P: 2.9635882
• Molar Refractivity: 56.0102 cm^3
• Polarizability: 21.794853 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%