3-(3,5-difluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 93698
• Molecular Formular: C10H6F2N2O
• Molecular Mass: 208.1642464
• Monoisotopic Mass: 208.04481926
• SMILES: [nH]1nc(c2cc(cc(c2)F)F)c(c1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1cc(F)cc(c1)F
• InChI: InChI=1S/C10H6F2N2O/c11-8-1-6(2-9(12)3-8)10-7(5-15)4-13-14-10/h1-5H,(H,13,14)
• InChIKey: WYPNQEHRMYDLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-difluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3,5-difluorophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(3,5-Difluorophenyl)-1H-pyrazole-4-carboxaldehyde; 3-(3,5-Difluorophenyl)-1H-pyrazole-4-carboxaldehyde; 3-(3,5-二氟苯基)-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 875664-59-8
• MDL Number: MFCD06797905
• PubChem SID: 162080383
• PubChem CID: 2783157

CALCULATED PROPERTIES

• Acid pKa: 10.23849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.308375
• LogD (pH = 7.4): 2.3077865
• Log P: 2.3084116
• Molar Refractivity: 51.5264 cm^3
• Polarizability: 19.363266 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%