2-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 6668
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: c1(nc(ccn1)O)C(F)(F)F
• Canonical SMILES: FC(c1nccc(n1)O)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
• InChIKey: PDCVDVCPQWFGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-(trifluoromethyl)pyrimidine; 2-Trifluoromethyl-4(1H)-pyrimidinone; 4-Hydroxy-2-(trifluoromethyl)pyrimidine; 4-Hydroxy-2-(trifluoromethyl)pyrimidine 97%; 2-(TrifluoroMethyl)pyriMidin-4-ol; 4-羟基-2-三氟甲基嘧啶

Database IDs

• CAS Number: 1546-80-1
• EC Number: 000-000-0
• MDL Number: MFCD00151833
• Beilstein Number: 778887
• PubChem SID: 160969975
• PubChem CID: 243570

CALCULATED PROPERTIES

• Acid pKa: 11.416242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9663558
• LogD (pH = 7.4): 1.9663156
• Log P: 1.9663564
• Molar Refractivity: 30.6513 cm^3
• Polarizability: 10.738321 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-171°C; 168-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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

Product Information

• Purity: 97%