4-(trifluoromethyl)pyrimidin-2-ol

• ChemBase ID: 10339
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: c1cnc(nc1C(F)(F)F)O
• Canonical SMILES: Oc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)
• InChIKey: WCEBFEVZTGLOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104048-92-2
• MDL Number: MFCD00192529; MFCD00115016
• PubChem SID: 160973646; 24865488
• PubChem CID: 1240050

CALCULATED PROPERTIES

• Acid pKa: 12.646954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6886549
• LogD (pH = 7.4): 1.6886525
• Log P: 1.688655
• Molar Refractivity: 30.2509 cm^3
• Polarizability: 10.739658 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Yellow Solid
• Melting Point: 223-227 °C(lit.); 223-227°C; 224 - 226°C; 225-228°C
• Hydrophobicity(logP): -0.442

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C5H3F3N2O

DETAILS

Sigma Aldrich - 407798

Packaging
5 g in glass bottle