3-[(5-bromopyrimidin-2-yl)oxy]benzaldehyde

• ChemBase ID: 44575
• Molecular Formular: C11H7BrN2O2
• Molecular Mass: 279.08948
• Monoisotopic Mass: 277.96908947
• SMILES: c1(ncc(cn1)Br)Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)Oc1ncc(cn1)Br
• InChI: InChI=1S/C11H7BrN2O2/c12-9-5-13-11(14-6-9)16-10-3-1-2-8(4-10)7-15/h1-7H
• InChIKey: QSWXBGNAPDVBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromopyrimidin-2-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-[(5-bromopyrimidin-2-yl)oxy]benzaldehyde
• Synonyms: 3-[(5-Bromo-2-pyrimidinyl)oxy]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD09152748
• PubChem SID: 162049338
• PubChem CID: 24213897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7100635
• LogD (pH = 7.4): 2.7100637
• Log P: 2.7100637
• Molar Refractivity: 63.1159 cm^3
• Polarizability: 23.648531 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%