5-fluoropyrimidin-2-ol

• ChemBase ID: 142964
• Molecular Formular: C4H3FN2O
• Molecular Mass: 114.0778232
• Monoisotopic Mass: 114.02294095
• SMILES: c1c(cnc(n1)O)F
• Canonical SMILES: Fc1cnc(nc1)O
• InChI: InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• InChIKey: HPABFFGQPLJKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidin-2-ol
• IUPAC Traditional name: 5-fluoropyrimidin-2-ol
• Synonyms: 5-Fluoro-2(1H)-pyrimidone; 5-Fluoro-2-hydroxypyrimidine; 5-氟-2(1H)-嘧啶酮; 2-羟基-5-氟嘧啶

Database IDs

• CAS Number: 2022-78-8
• MDL Number: MFCD00223678
• PubChem SID: 162237190; 24884205
• PubChem CID: 101498

CALCULATED PROPERTIES

• Acid pKa: 12.913834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56765807
• LogD (pH = 7.4): 0.56765676
• Log P: 0.56765807
• Molar Refractivity: 24.8656 cm^3
• Polarizability: 9.012095 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H3FN2O

DETAILS

Sigma Aldrich - 656445

Packaging
1 g in glass bottle