2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde

• ChemBase ID: 100264
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: n1c(cc(c2c(cccc2)C=O)n1C)C(F)(F)F
• Canonical SMILES: O=Cc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-7H,1H3
• InChIKey: STBRCNYURIXHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde
• IUPAC Traditional name: 2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzaldehyde
• Synonyms: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde; 5-(2-Formylphenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde 97%

Database IDs

• CAS Number: 898289-61-7
• MDL Number: MFCD09817510
• PubChem SID: 162086365
• PubChem CID: 24229657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9445326
• LogD (pH = 7.4): 2.9445336
• Log P: 2.9445336
• Molar Refractivity: 72.1608 cm^3
• Polarizability: 22.789042 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76.5-79.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%