4-methyl-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 41956
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c1(nc(ccn1)C)SC
• Canonical SMILES: CSc1nccc(n1)C
• InChI: InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
• InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Methyl-2-(methylsulfanyl)pyrimidine; 4-Methyl-2-(methylsulphanyl)pyrimidine; 4-Methyl-2-(methylthio)pyrimidine; 4-Methyl-2-(methylthio)pyrimidine; 4-Methyl-2(Methylsulfanyl)pyriMidine; 4-甲基-2-甲硫基嘧啶; 4-甲基-2-(甲硫基)嘧啶

Database IDs

• CAS Number: 14001-63-9
• MDL Number: MFCD00023242
• PubChem SID: 24885244; 162046719
• PubChem CID: 821261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4873282
• LogD (pH = 7.4): 1.488099
• Log P: 1.4881088
• Molar Refractivity: 40.0187 cm^3
• Polarizability: 15.217082 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 - 80 °C @ 1mBar; 78-80°C/1mm
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.007; 1.007 g/mL at 25 °C; 1.01
• Refractive Index: 1.5710; n20/D 1.572

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: > 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8N2S

DETAILS

Sigma Aldrich - 674885

Packaging
10 g in glass bottle