3-methylpyridazine

• ChemBase ID: 63262
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: c1(cccnn1)C
• Canonical SMILES: Cc1cccnn1
• InChI: InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3
• InChIKey: MXDRPNGTQDRKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridazine
• IUPAC Traditional name: pyridazine, 3-methyl-
• Synonyms: 3-Methylpyridazine; 3-Methylpyridazine; 3-甲基哒嗪

Database IDs

• CAS Number: 1632-76-4
• EC Number: 216-640-0
• MDL Number: MFCD00006469
• Beilstein Number: 105691
• PubChem SID: 24846757; 162029001
• PubChem CID: 74208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09587246
• LogD (pH = 7.4): -0.09286488
• Log P: -0.092826396
• Molar Refractivity: 28.3559 cm^3
• Polarizability: 10.305169 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213-214°C; 214 °C(lit.)
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Density: 1.030; 1.031 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.514(lit.)
• Hydrophobicity(logP): -0.233

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 107239

Packaging
5, 10 g in glass bottle