5-chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 39973
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(c(n(nc1C)C)Cl)C=O
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-5(3-10)6(7)9(2)8-4/h3H,1-2H3
• InChIKey: SZRSMNYUEXXEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde; 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde; 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde; 5-氯-1,3-二甲基-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 27006-76-4
• MDL Number: MFCD00052538
• PubChem SID: 161003280
• PubChem CID: 2777397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56393963
• LogD (pH = 7.4): 0.56403255
• Log P: 0.56403375
• Molar Refractivity: 50.9428 cm^3
• Polarizability: 14.560765 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79 °C; 77 - 79°C; 77-79°C
• Hydrophobicity(logP): 1.263

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95%; 95+%; 97%; 98%