4,6-dichloro-2-(methylsulfanyl)-5-phenylpyrimidine

• ChemBase ID: 150682
• Molecular Formular: C11H8Cl2N2S
• Molecular Mass: 271.16562
• Monoisotopic Mass: 269.97852463
• SMILES: CSc1nc(c(c(n1)Cl)c1ccccc1)Cl
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)c1ccccc1
• InChI: InChI=1S/C11H8Cl2N2S/c1-16-11-14-9(12)8(10(13)15-11)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: LMTMZMBTPXASSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)-5-phenylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)-5-phenylpyrimidine
• Synonyms: 4,6-Dichloro-2-methylthio-5-phenylpyrimidine; 4,6-二氯-2-甲基硫代-5-苯基嘧啶

Database IDs

• CAS Number: 64415-11-8
• EC Number: 264-877-3
• MDL Number: MFCD00006084
• PubChem SID: 24848640; 162244843
• PubChem CID: 623101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6524076
• LogD (pH = 7.4): 4.6524076
• Log P: 4.6524076
• Molar Refractivity: 72.2956 cm^3
• Polarizability: 28.291428 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-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: 95%
• Empirical Formula (Hill Notation): C11H8Cl2N2S

DETAILS

Sigma Aldrich - 144193

Packaging
5 g in glass bottle