3-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 96641
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)c(c[nH]1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16)
• InChIKey: PMKPJAJMBQBTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-[4-(Trifluoromethyl)phenyl]-1H-pyrazole-4-carboxaldehyde; 3-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 306936-65-2
• MDL Number: MFCD02677691
• PubChem SID: 162083290
• PubChem CID: 2781846

CALCULATED PROPERTIES

• Acid pKa: 12.733054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9008167
• LogD (pH = 7.4): 2.9008539
• Log P: 2.9008563
• Molar Refractivity: 57.0673 cm^3
• Polarizability: 21.051588 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%