6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 43312
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: C(c1cc(ncn1)O)(F)(F)F
• Canonical SMILES: FC(c1ncnc(c1)O)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-2-9-3/h1-2H,(H,9,10,11)
• InChIKey: LVOYSBZJJWPUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 6-(Trifluoromethyl)-4-pyrimidinol; 4-Hydroxy-6-(trifluoromethyl)pyrimidine; 6-(Trifluoromethyl)pyrimidin-4-ol; 4-Hydroxy-6-(trifluoromethyl)pyrimidine; 6-(Trifluoromethyl)-4-pyrimidinol; 6-(三氟甲基)-4-羟基嘧啶; 4-羟基-6-(三氟甲基)嘧啶

Database IDs

• CAS Number: 1546-78-7
• MDL Number: MFCD00192530
• Beilstein Number: 145548
• PubChem SID: 162048075; 24864019
• PubChem CID: 1268071

CALCULATED PROPERTIES

• Acid pKa: 11.341201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6043258
• LogD (pH = 7.4): 1.6042775
• Log P: 1.6043265
• Molar Refractivity: 30.6184 cm^3
• Polarizability: 10.7346525 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C; 169-171 °C(lit.); 169-171°C

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 385344

Packaging
1 g in glass bottle