5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 7027
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1(c(c(n(n1)C)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3
• InChIKey: PZOZNOVIRZSNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde; 5-Chloro-4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%

Database IDs

• CAS Number: 128455-62-9
• MDL Number: MFCD00068130
• PubChem SID: 160970334
• PubChem CID: 1478459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6963623
• LogD (pH = 7.4): 1.6963624
• Log P: 1.6963624
• Molar Refractivity: 51.953 cm^3
• Polarizability: 14.386629 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C; 40 - 42°C; 42 - 44 °C
• Hydrophobicity(logP): 1.792

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%