1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24617
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(c(n(nc1C)C)C)C=O
• Canonical SMILES: O=Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3
• InChIKey: HMTUBXVXHHITGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3,5-trimethylpyrazole-4-carbaldehyde
• Synonyms: 1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde; 1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde; 1,3,5-Trimethyl-1H-pyrazole-4-carbaldehyde; 1,3,5-三甲基-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 2644-93-1
• MDL Number: MFCD00159623
• PubChem SID: 160987924
• PubChem CID: 736515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4438108
• LogD (pH = 7.4): 0.44453052
• Log P: 0.4445397
• Molar Refractivity: 51.2866 cm^3
• Polarizability: 14.334843 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 78 °C; 75-78°C; 80-83°C
• Boiling Point: 132°C/12mm; 132°C/12mm
• Hydrophobicity(logP): 0.791

Safety Information

• Storage Warning: Air Sensitive; 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%; 97%; 98%; 99%