1-methyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 25821
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1(c(ccn1)C=O)C
• Canonical SMILES: Cn1nccc1C=O
• InChI: InChI=1S/C5H6N2O/c1-7-5(4-8)2-3-6-7/h2-4H,1H3
• InChIKey: RAJRANFZSWDUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2-methylpyrazole-3-carbaldehyde
• Synonyms: 1-Methylpyrazole-5-carbaldehyde; 2-Methyl-2H-pyrazole-3-carbaldehyde; 1-Methyl-1H-pyrazole-5-carboxaldehyde; 1-Methyl-1H-pyrazole-5-carbaldehyde; 5-Formyl-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-5-carboxaldehyde 97%

Database IDs

• CAS Number: 27258-33-9
• MDL Number: MFCD03419801
• PubChem SID: 160989128
• PubChem CID: 7019414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.033593837
• LogD (pH = 7.4): 0.033609148
• Log P: 0.03360934
• Molar Refractivity: 41.4229 cm^3
• Polarizability: 10.825811 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/15mm
• Flash Point: 150.8 °F; 66 °C
• Density: 1.118 g/mL at 25 °C
• Refractive Index: n20/D 1.521
• Hydrophobicity(logP): 0.253

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O

DETAILS

Sigma Aldrich - 729000

Packaging
500 mg in glass bottle