4-chloro-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 64213
• Molecular Formular: C5H5ClN2S
• Molecular Mass: 160.6246
• Monoisotopic Mass: 159.98619685
• SMILES: n1c(nccc1Cl)SC
• Canonical SMILES: CSc1nc(Cl)ccn1
• InChI: InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
• InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Chloro-2-(methylmercapto)pyrimidine; 4-Chloro-2-(methylsulphanyl)pyrimidine; 4-Chloro-2-(methylthio)pyrimidine 97%; 4-Chloro-2-methylthiopyrimidine; 4-Chloro-2-(methylthio)pyrimidine; 4-Chloro-2-(methylthio)pyrimidine; 4-CHLORO-2-METHYLTHIOPYRIMIDINE; 4-氯-2-甲基巯基嘧啶; 4-氯-2-甲硫基嘧啶

Database IDs

• CAS Number: 49844-90-8; 1126-44-9
• EC Number: 256-500-6
• MDL Number: MFCD00006083
• Beilstein Number: 118042
• PubChem SID: 24848713; 162029952
• PubChem CID: 97113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1808813
• LogD (pH = 7.4): 2.1809595
• Log P: 2.1809604
• Molar Refractivity: 41.2933 cm^3
• Polarizability: 15.423353 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2 °C(lit.); -2°C; ca -2°C
• Boiling Point: 118-120°C/9mm; 139-140 °C/36 mmHg(lit.); 139-140°C @ 36 mm; 139-140°C/36mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.380; 1.381; 1.381 g/ml; 1.381 g/mL at 25 °C(lit.)
• Refractive Index: 1.6; 1.6 00; n20/D 1.6(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Corrosive/Lachrymatory/Hygroscopic/Store at -20oC; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II; III
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: ~98%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2S

DETAILS

MP Biomedicals - 02105627

Purity: ~98%

Sigma Aldrich - 145289

Application
Building block used in medicinal chemistry synthesis.1,2
Packaging
10, 50 g in glass bottle