2-chloro-5-fluoro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 67239
• Molecular Formular: C4H2ClFN2O
• Molecular Mass: 148.5228832
• Monoisotopic Mass: 147.98396859
• SMILES: c1([nH]c(=O)c(cn1)F)Cl
• Canonical SMILES: Clc1ncc(c(=O)[nH]1)F
• InChI: InChI=1S/C4H2ClFN2O/c5-4-7-1-2(6)3(9)8-4/h1H,(H,7,8,9)
• InChIKey: FHTLMXYURUPWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-chloro-5-fluoro-3H-pyrimidin-4-one
• Synonyms: 2-Chloro-5-fluoropyrimidin-4-one; 2-Chloro-3,4-dihydro-5-fluoro-4-oxopyrimidine; 2-Chloro-5-fluoropyrimidin-4(3H)-one

Database IDs

• CAS Number: 155-12-4
• MDL Number: MFCD01346689
• PubChem SID: 162032975
• PubChem CID: 255394

CALCULATED PROPERTIES

• Acid pKa: 3.7947268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18509349
• LogD (pH = 7.4): -0.24502252
• Log P: 0.6970857
• Molar Refractivity: 30.2656 cm^3
• Polarizability: 10.953693 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-177°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%