2-methylpyrimidine

• ChemBase ID: 140476
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: Cc1ncccn1
• Canonical SMILES: Cc1ncccn1
• InChI: InChI=1S/C5H6N2/c1-5-6-3-2-4-7-5/h2-4H,1H3
• InChIKey: LNJMHEJAYSYZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine
• IUPAC Traditional name: pyrimidine, 2-methyl-
• Synonyms: 2-MethylpyriMidine; 2-Methylpyrimidine; 2-甲基嘧啶

Database IDs

• CAS Number: 5053-43-0
• MDL Number: MFCD00128182
• PubChem SID: 162234720
• PubChem CID: 78748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5541613
• LogD (pH = 7.4): 0.5547157
• Log P: 0.5547227
• Molar Refractivity: 27.3467 cm^3
• Polarizability: 10.300547 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 37 °C; 98.6 °F
• Density: 1.0132 g/mL at 25 °C
• Refractive Index: n20/D 1.4930

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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%
• Empirical Formula (Hill Notation): C5H6N2

DETAILS

Sigma Aldrich - 686956

Packaging
1 g in glass bottle
250 mg in glass bottle