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

• ChemBase ID: 6732
• Molecular Formular: C5H3F3N2OS
• Molecular Mass: 196.1503296
• Monoisotopic Mass: 195.99181839
• SMILES: n1c(nc(cc1O)C(F)(F)F)S
• Canonical SMILES: Oc1nc(S)nc(c1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
• InChIKey: YZAOETRYQWFEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-Sulfanyl-6-(trifluoromethyl)-4-pyrimidinol; 4-Hydroxy-2-mercapto-6-(trifluoromethyl)pyrimidine; 2-Sulphanyl-6-(trifluoromethyl)pyrimidin-4-ol; 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol; 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol; 2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol; 2-mercapto-6-trifluoromethyl-pyrimidin-4-ol; 2-Mercapto-6-(trifluoroMethyl)pyriMidin-4-ol; 4-羟基-6-(三氟甲基)嘧啶-2-硫醇; 4-羟基-6-三氟甲基嘧啶-2-硫醇

Database IDs

• CAS Number: 358-54-7; 368-54-7
• MDL Number: MFCD00112978
• PubChem SID: 160970039; 24879234
• PubChem CID: 1239796

CALCULATED PROPERTIES

• Acid pKa: 7.9778695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.374931
• LogD (pH = 7.4): 2.2787414
• Log P: 2.3763196
• Molar Refractivity: 38.5742 cm^3
• Polarizability: 13.734756 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 244 - 246 °C; 244 - 246°C; 246-250 °C(lit.); 246-251°C; 251°C
• Partition Coefficient: 1.41576
• Hydrophobicity(logP): 0.765

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench
• 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%; 95%; 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C5H4F3N2OS

DETAILS

Sigma Aldrich - 551821

Packaging
1 g in glass bottle