[5-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methanol

• ChemBase ID: 90140
• Molecular Formular: C10H7Cl2NO2
• Molecular Mass: 244.07408
• Monoisotopic Mass: 242.98538383
• SMILES: Clc1c(ccc(c1)Cl)c1c(nco1)CO
• Canonical SMILES: OCc1ncoc1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H7Cl2NO2/c11-6-1-2-7(8(12)3-6)10-9(4-14)13-5-15-10/h1-3,5,14H,4H2
• InChIKey: XWBSXYDCPBBFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methanol
• IUPAC Traditional name: [5-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methanol
• Synonyms: [5-(2,4-Dichlorophenyl)-1,3-oxazol-4-yl]methanol; 5-(2,4-Dichlorophenyl)-4-(hydroxymethyl)-1,3-oxazole; (5-(2,4-Dichlorophenyl)oxazol-4-yl)methanol

Database IDs

• CAS Number: 957062-73-6
• MDL Number: MFCD09878381
• PubChem SID: 162076995
• PubChem CID: 26967037

CALCULATED PROPERTIES

• Acid pKa: 14.199473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0045745
• LogD (pH = 7.4): 2.004575
• Log P: 2.0045753
• Molar Refractivity: 57.6844 cm^3
• Polarizability: 23.510824 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%