1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 19080
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1n(cc(c1)C=O)C
• Canonical SMILES: O=Cc1cnn(c1)C
• InChI: InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
• InChIKey: MYFZXSOYJVWTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methylpyrazole-4-carbaldehyde
• Synonyms: 1-Methyl-1H-pyrazole-4-carboxaldehyde; 1-Methyl-1H-pyrazole-4-carbaldehyde; 4-Formyl-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-4-carboxaldehyde; 1-甲基-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 25016-11-9
• MDL Number: MFCD00460465
• PubChem SID: 160982387; 24884010
• PubChem CID: 573117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.11358599
• LogD (pH = 7.4): 0.113607936
• Log P: 0.11360822
• Molar Refractivity: 41.5454 cm^3
• Polarizability: 10.824366 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-34 °C; 29-34°C; 31 - 33°C
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 0.253

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 654043

Packaging
1 g in glass bottle