4,6-dichloro-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 67487
• Molecular Formular: C5H4Cl2N2S
• Molecular Mass: 195.06966
• Monoisotopic Mass: 193.9472245
• SMILES: c1(nc(cc(n1)Cl)Cl)SC
• Canonical SMILES: CSc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
• InChIKey: FCMLONIWOAGZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine
• Synonyms: 2-Methylthio-4,6-dichloropyrimidine; 4,6-Dichloro-2-(methylmercapto)pyrimidine; 4,6-Dichloro-2-(methylsulfanyl)pyrimidine; NSC 44560; 4,6-Dichloro-2-(methylthio)pyrimidine; 4,6-Dichloro-2-(methylthio)pyrimidine; 4,6-二氯基-2-(甲硫基)嘧啶; 4,6-二氯-2-甲硫基嘧啶

Database IDs

• CAS Number: 17119-73-2; 6299-25-8
• EC Number: 228-577-6
• MDL Number: MFCD00006086
• Beilstein Number: 127664
• PubChem SID: 24848665; 24862088; 162033222
• PubChem CID: 80531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0051823
• LogD (pH = 7.4): 3.0051823
• Log P: 3.0051823
• Molar Refractivity: 47.1594 cm^3
• Polarizability: 17.432323 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Crystalline Solid
• Melting Point: 38 - 42°C; 38-42 °C(lit.); 38-42°C; 38-42°C; 40-42 °C
• Boiling Point: 135-136 °C/14 mmHg(lit.); 135-136°C/14mm; 135-136°C/14mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Hydrophobicity(logP): 2.368

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3263 8/PG 2

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H4Cl2N2S

DETAILS

Sigma Aldrich - 144533

Packaging
5, 25 g in glass bottle