5-methylpyrimidine

• ChemBase ID: 68240
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: c1ncc(cn1)C
• Canonical SMILES: Cc1cncnc1
• InChI: InChI=1S/C5H6N2/c1-5-2-6-4-7-3-5/h2-4H,1H3
• InChIKey: TWGNOYAGHYUFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine
• IUPAC Traditional name: pyrimidine, 5-methyl-
• Synonyms: 5-Methylpyrimidine; 5-Methyl-1,3-diazine; 5-Methylpyrimidine; 5-Methyl-pyrimidine; 5-甲基嘧啶

Database IDs

• CAS Number: 2036-41-1
• EC Number: 218-006-9
• MDL Number: MFCD00047386
• Beilstein Number: 105684
• PubChem SID: 162033972
• PubChem CID: 74859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56311333
• LogD (pH = 7.4): 0.5631563
• Log P: 0.56315684
• Molar Refractivity: 27.7635 cm^3
• Polarizability: 10.30087 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Toluene
• Apperance: White Solid
• Melting Point: 27-30°C; 29-31°C; 33-37 °C; 33-37°C
• Boiling Point: 151-153°C; 152-154 °C/760 mmHg; 152-154°C; 152-154°C
• Flash Point: 123.8 °F; 51 °C; 51.67°C; 53°C(127°F)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Highly Flammable/Keep Cold
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3; III
• Risk Statements: 11-22; 11-36/37/38
• Safety Statements: 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302; H228-H315-H319-H335
• GHS Precautionary statements: P210; P210-P241-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 95+%; 96%; 97%; 97+%
• Empirical Formula (Hill Notation): C5H6N2

DETAILS

Sigma Aldrich - 686948

Packaging
1 g in glass bottle
250 mg in glass bottle