2-chloro-5-fluoro-4-methoxypyrimidine

• ChemBase ID: 71940
• Molecular Formular: C5H4ClFN2O
• Molecular Mass: 162.5494632
• Monoisotopic Mass: 161.99961866
• SMILES: c1nc(nc(c1F)OC)Cl
• Canonical SMILES: COc1nc(Cl)ncc1F
• InChI: InChI=1S/C5H4ClFN2O/c1-10-4-3(7)2-8-5(6)9-4/h2H,1H3
• InChIKey: HLVJKADQILYNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-4-methoxypyrimidine
• IUPAC Traditional name: 2-chloro-5-fluoro-4-methoxypyrimidine
• Synonyms: 2-Chloro-5-fluoro-4-methoxypyrimidine

Database IDs

• CAS Number: 37554-70-4
• MDL Number: MFCD07440062
• PubChem SID: 162037243
• PubChem CID: 13530704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.537774
• LogD (pH = 7.4): 1.537774
• Log P: 1.537774
• Molar Refractivity: 35.214 cm^3
• Polarizability: 12.9682255 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37.6-39°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Toxic