2-chloro-4-(4-fluorophenoxy)pyrimidine

• ChemBase ID: 270208
• Molecular Formular: C10H6ClFN2O
• Molecular Mass: 224.6188432
• Monoisotopic Mass: 224.01526872
• SMILES: n1c(nccc1Oc1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)Oc1ccnc(n1)Cl
• InChI: InChI=1S/C10H6ClFN2O/c11-10-13-6-5-9(14-10)15-8-3-1-7(12)2-4-8/h1-6H
• InChIKey: PIGAFNQZHMMICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11812088
• PubChem SID: 164326118
• PubChem CID: 40145652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1957316
• LogD (pH = 7.4): 3.1957324
• Log P: 3.1957324
• Molar Refractivity: 54.9916 cm^3
• Polarizability: 20.611956 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%