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

• ChemBase ID: 90127
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(nc(cc1)c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)c1ccnc(n1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3
• InChIKey: TZERORVMIAWOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(4-methoxyphenyl)pyrimidine
• Synonyms: 2-Chloro-4-(4-methoxyphenyl)pyrimidine

Database IDs

• CAS Number: 75634-04-7
• MDL Number: MFCD09861469
• PubChem SID: 162076982
• PubChem CID: 11148739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8336897
• LogD (pH = 7.4): 2.8336902
• Log P: 2.8336902
• Molar Refractivity: 59.4483 cm^3
• Polarizability: 23.997662 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%