2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 6667
• Molecular Formular: C6H5F3N2OS
• Molecular Mass: 210.1769096
• Monoisotopic Mass: 210.00746845
• SMILES: c1(nc(nc(c1)O)SC)C(F)(F)F
• Canonical SMILES: CSc1nc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
• InChIKey: BRLPDRZKOMZVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-(Methylsulfanyl)-6-(trifluoromethyl)-4-pyrimidinol; 2-Methylsulfanyl-6-trifluoromethylpyrimidin-4-ol; 4-Hydroxy-2-(methylthio)-6-(trifluoromethyl)pyrimidine; 2-Methylthio-6-(trifluoromethyl)-4-pyrimidinol; 4-Hydroxy-2-methylthio-6-(trifluoromethyl)pyrimidine; 4-Hydroxy-2-(methylthio)-6-(trifluoromethyl)pyrimidine 97%; 4-羟基-2-(甲硫基)-6-(三氟甲基)嘧啶; 6-三氟甲基-4-羟基-2-甲硫基嘧啶; 4-羟基-2-甲基硫代-6-(三氟甲基)嘧啶

Database IDs

• CAS Number: 16097-62-4
• MDL Number: MFCD00153191
• PubChem SID: 160969974; 24879775
• PubChem CID: 248062

CALCULATED PROPERTIES

• Acid pKa: 11.609526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9113293
• LogD (pH = 7.4): 2.9113033
• Log P: 2.9113297
• Molar Refractivity: 43.3233 cm^3
• Polarizability: 15.500503 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180 °C(lit.); 176-180°C; 180 - 184 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C6H5F3N2OS

DETAILS

Sigma Aldrich - 558818

Packaging
5 g in glass bottle