4-methylpyrimidine

• ChemBase ID: 29836
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: c1nc(ccn1)C
• Canonical SMILES: Cc1ccncn1
• InChI: InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
• InChIKey: LVILGAOSPDLNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidine
• IUPAC Traditional name: 4-methylpyrimidine
• Synonyms: 4-Methylpyrimidine; 4-Methylpyrimidine; 4-Methyl-1,3-diazine; 4-甲基嘧啶

Database IDs

• CAS Number: 3438-46-8
• EC Number: 222-344-2
• MDL Number: MFCD00006115
• Beilstein Number: 105781
• PubChem SID: 24847782; 160993143; 24885880
• PubChem CID: 18922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18070029
• LogD (pH = 7.4): 0.18110052
• Log P: 0.18110563
• Molar Refractivity: 27.3138 cm^3
• Polarizability: 10.299117 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Oil
• Boiling Point: 141-142 °C(lit.); 141-142°C; 141-142°C
• Flash Point: 104 °F; 40 °C; 40.5°C; 40°C(104°F)
• Density: 1.03 g/ml; 1.030; 1.031 g/mL at 25 °C(lit.)
• Refractive Index: 1.4960; n20/D 1.496; n20/D 1.496(lit.)
• Hydrophobicity(logP): 0.187

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; R:10-36/37/38
• Safety Statements: 16; S:9-16-25-26-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: false; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H6N2

DETAILS

MP Biomedicals - 05216762

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151674

1 ml = approx. 1.03 g

Sigma Aldrich - 127493

Packaging
10 g in glass bottle

Sigma Aldrich - 69080

Caution
may discolor to yellow on storage