3-(4-chloropyrimidin-2-yl)phenol

• ChemBase ID: 247072
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1c(c2cc(O)ccc2)nccc1Cl
• Canonical SMILES: Oc1cccc(c1)c1nccc(n1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-9-4-5-12-10(13-9)7-2-1-3-8(14)6-7/h1-6,14H
• InChIKey: GVTMJBXTLFDTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloropyrimidin-2-yl)phenol
• IUPAC Traditional name: 3-(4-chloropyrimidin-2-yl)phenol
• Synonyms: 3-(4-chloropyrimidin-2-yl)phenol

Database IDs

• MDL Number: MFCD12107760
• PubChem SID: 164302982
• PubChem CID: 43654704

CALCULATED PROPERTIES

• Acid pKa: 9.404684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.976092
• LogD (pH = 7.4): 2.971942
• Log P: 2.9761996
• Molar Refractivity: 65.9804 cm^3
• Polarizability: 21.352827 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.128

Product Information

• Purity: 95%