2-chloro-5-(4-methoxyphenyl)pyrimidine

• ChemBase ID: 10484
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(ncc(c1)c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)c1cnc(nc1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3
• InChIKey: XASJMEVESBZEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-(4-methoxyphenyl)pyrimidine
• Synonyms: 4-(2-Chloropyrimidin-5-yl)anisole; 4-(2-Chloropyrimidin-5-yl)phenyl methyl ether; 2-Chloro-5-(4-methoxyphenyl)pyrimidine

Database IDs

• CAS Number: 27794-03-2
• MDL Number: MFCD03426059
• PubChem SID: 160973791
• PubChem CID: 2761020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.44784
• LogD (pH = 7.4): 2.44784
• Log P: 2.44784
• Molar Refractivity: 59.8203 cm^3
• Polarizability: 23.996035 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C; 129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false