5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24623
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(c(c(c(n1)C)C=O)Cl)c1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: DKZPJLZXLKAMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde; 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde; 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde; 5-氯-3-甲基-1-苯基吡唑-4-甲醛

Database IDs

• CAS Number: 947-95-5
• MDL Number: MFCD00100755
• PubChem SID: 160987930; 24867155
• PubChem CID: 613027

CALCULATED PROPERTIES

• Log P: 2.2219923
• Molar Refractivity: 60.4011 cm^3
• Polarizability: 22.985884 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2219543
• LogD (pH = 7.4): 2.2219918

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 147 - 150 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 99%
• Empirical Formula (Hill Notation): C11H9ClN2O

DETAILS

Sigma Aldrich - 433853

Packaging
1, 5 g in glass bottle