[4-(pyrimidin-2-yl)phenyl]methanol

• ChemBase ID: 75887
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(nccc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H10N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-7,14H,8H2
• InChIKey: NUNFHGGALVZZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrimidin-2-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyrimidin-2-yl)phenyl]methanol
• Synonyms: (4-pyrimidin-2-ylphenyl)methanol; (4-Pyrimidin-2-ylphenyl)methanol; 4-Pyrimidin-2-ylbenzyl alcohol 95%

Database IDs

• CAS Number: 100806-78-8
• MDL Number: MFCD09064975
• PubChem SID: 162040805
• PubChem CID: 15597455

CALCULATED PROPERTIES

• Acid pKa: 14.8982525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6371512
• LogD (pH = 7.4): 1.6372297
• Log P: 1.6372308
• Molar Refractivity: 64.9493 cm^3
• Polarizability: 21.278057 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76.5-77.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%