4-(pyrimidin-2-yloxy)benzaldehyde

• ChemBase ID: 30623
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(ncccn1)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C11H8N2O2/c14-8-9-2-4-10(5-3-9)15-11-12-6-1-7-13-11/h1-8H
• InChIKey: CGSRJSIAGKSMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(pyrimidin-2-yloxy)benzaldehyde
• Synonyms: 4-(2-Pyrimidinyloxy)benzenecarbaldehyde; 4-(pyrimidin-2-yloxy)benzaldehyde

Database IDs

• CAS Number: 433920-92-4
• MDL Number: MFCD03791174
• PubChem SID: 160993930
• PubChem CID: 2763562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9413098
• LogD (pH = 7.4): 1.941311
• Log P: 1.941311
• Molar Refractivity: 55.4931 cm^3
• Polarizability: 20.770288 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%