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

• ChemBase ID: 76580
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(c(c(n1c1ccc(cc1)C)Cl)C=O)C
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)c1ccc(cc1)C
• InChI: InChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
• InChIKey: KQWYKJSWCFJJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-3-methyl-1-(p-tolyl)-1H-pyrazole-4-carboxaldehyde; 5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxaldehyde; 5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxaldehyde; 5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde; 5-氯-3-甲基-1-对甲苯基-吡唑-4-甲醛

Database IDs

• CAS Number: 350997-70-5
• MDL Number: MFCD01993680
• PubChem SID: 162041484
• PubChem CID: 712938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7353756
• LogD (pH = 7.4): 2.735413
• Log P: 2.7354136
• Molar Refractivity: 65.4423 cm^3
• Polarizability: 24.747063 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.701

Safety Information

• Storage Warning: 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: 95%; 96%