{4-[(5-bromopyrimidin-2-yl)oxy]phenyl}methanol

• ChemBase ID: 66638
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: C(O)c1ccc(cc1)Oc1ncc(cn1)Br
• Canonical SMILES: OCc1ccc(cc1)Oc1ncc(cn1)Br
• InChI: InChI=1S/C11H9BrN2O2/c12-9-5-13-11(14-6-9)16-10-3-1-8(7-15)2-4-10/h1-6,15H,7H2
• InChIKey: XWZWLZHGGKKQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(5-bromopyrimidin-2-yl)oxy]phenyl}methanol
• IUPAC Traditional name: {4-[(5-bromopyrimidin-2-yl)oxy]phenyl}methanol
• Synonyms: [4-(5-Bromopyrimidin-2-yloxy)phenyl]methanol

Database IDs

• CAS Number: 1189734-03-9
• MDL Number: MFCD09743713
• PubChem SID: 162032375
• PubChem CID: 46738272

CALCULATED PROPERTIES

• Acid pKa: 14.9741745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2302115
• LogD (pH = 7.4): 2.2302115
• Log P: 2.2302115
• Molar Refractivity: 63.3478 cm^3
• Polarizability: 24.193739 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%