3-(pyrimidin-2-yloxy)benzaldehyde

• ChemBase ID: 17020
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(ncccn1)Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C11H8N2O2/c14-8-9-3-1-4-10(7-9)15-11-12-5-2-6-13-11/h1-8H
• InChIKey: DWRSRAYKUJFONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(pyrimidin-2-yloxy)benzaldehyde
• Synonyms: 2-(3-Formylphenoxy)pyrimidine; 3-(Pyrimidin-2-yloxy)benzaldehyde; 3-(2-Pyrimidinyloxy)benzenecarbaldehyde

Database IDs

• CAS Number: 263349-26-4
• MDL Number: MFCD03791149
• PubChem SID: 160980327
• PubChem CID: 2763336

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: 20.770756 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >97%