5-chloro-2,4-difluoro-6-methoxypyrimidine

• ChemBase ID: 99310
• Molecular Formular: C5H3ClF2N2O
• Molecular Mass: 180.5399264
• Monoisotopic Mass: 179.99019685
• SMILES: n1c(nc(c(c1OC)Cl)F)F
• Canonical SMILES: COc1nc(F)nc(c1Cl)F
• InChI: InChI=1S/C5H3ClF2N2O/c1-11-4-2(6)3(7)9-5(8)10-4/h1H3
• InChIKey: ZTHGWCOMBBTXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluoro-6-methoxypyrimidine
• IUPAC Traditional name: 5-chloro-2,4-difluoro-6-methoxypyrimidine
• Synonyms: 5-Chloro-2,4-difluoro-6-methoxypyrimidine

Database IDs

• CAS Number: 27265-89-0
• PubChem SID: 162085587
• PubChem CID: 13630770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2481601
• LogD (pH = 7.4): 2.2481601
• Log P: 2.2481601
• Molar Refractivity: 36.3985 cm^3
• Polarizability: 12.829977 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic