[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanol

• ChemBase ID: 84224
• Molecular Formular: C11H9Cl2NO2
• Molecular Mass: 258.10066
• Monoisotopic Mass: 257.00103389
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CO
• Canonical SMILES: OCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3
• InChIKey: YDHHKMQOVBJACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanol
• IUPAC Traditional name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanol
• Synonyms: [3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]methanol; 3-(2,6-Dichlorophenyl)-4-(hydroxymethyl)-5-methylisoxazole; [3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methanol

Database IDs

• CAS Number: 175204-38-3
• MDL Number: MFCD00052550
• PubChem SID: 162071340
• PubChem CID: 2781686

CALCULATED PROPERTIES

• Acid pKa: 14.382828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0111668
• LogD (pH = 7.4): 3.0111678
• Log P: 3.0111678
• Molar Refractivity: 63.8394 cm^3
• Polarizability: 25.278938 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%