5-bromo-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 43458
• Molecular Formular: C5H2BrF3N2O
• Molecular Mass: 242.9813896
• Monoisotopic Mass: 241.93025935
• SMILES: c1(c(c(ncn1)O)Br)C(F)(F)F
• Canonical SMILES: Oc1ncnc(c1Br)C(F)(F)F
• InChI: InChI=1S/C5H2BrF3N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12)
• InChIKey: GUMRBYBFTLXIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 5-Bromo-6-(trifluoromethyl)pyrimidin-4-ol; 5-Bromo-6-(trifluoromethyl)-4-pyrimidinol

Database IDs

• CAS Number: 126538-81-6; 942060-14-2
• MDL Number: MFCD09901776
• PubChem SID: 162048221
• PubChem CID: 11299507

CALCULATED PROPERTIES

• Acid pKa: 9.990204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3730652
• LogD (pH = 7.4): 2.3719828
• Log P: 2.373079
• Molar Refractivity: 38.2412 cm^3
• Polarizability: 14.020794 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%