4-methylpyridazine

• ChemBase ID: 64493
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: n1nccc(c1)C
• Canonical SMILES: Cc1ccnnc1
• InChI: InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3
• InChIKey: AIKUBOPKWKZULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridazine
• IUPAC Traditional name: pyridazine, 4-methyl-
• Synonyms: 4-Methylpyridazine; 4-Methylpyridazine; 4-甲基哒嗪

Database IDs

• CAS Number: 1120-88-3
• MDL Number: MFCD00011594
• Beilstein Number: 105689
• PubChem SID: 24857928; 162030232
• PubChem CID: 136882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2865504
• LogD (pH = 7.4): 0.28919107
• Log P: 0.28922483
• Molar Refractivity: 28.8056 cm^3
• Polarizability: 10.303488 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C/11 mmHg(lit.); 98-100°C/11mm; 98-100°C/11mm
• Flash Point: 105°C(221°F); 106 °C; 106°C; 222.8 °F
• Density: 1.06 g/mL at 25 °C(lit.); 1.060
• Refractive Index: 1.5210; n20/D 1.521(lit.)
• Hydrophobicity(logP): -0.233

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H6N2

DETAILS

Sigma Aldrich - 297771

Packaging
500 mg in glass bottle