4-(chloromethyl)-2-(2,4-dimethylphenyl)-1,3-oxazole

• ChemBase ID: 254517
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1(nc(co1)CCl)c1c(cc(cc1)C)C
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1C)C
• InChI: InChI=1S/C12H12ClNO/c1-8-3-4-11(9(2)5-8)12-14-10(6-13)7-15-12/h3-5,7H,6H2,1-2H3
• InChIKey: USRNPPSBRKQGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(2,4-dimethylphenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(2,4-dimethylphenyl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(2,4-dimethylphenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD09863287
• PubChem SID: 164310427
• PubChem CID: 25524419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6354632
• LogD (pH = 7.4): 3.6354642
• Log P: 3.6354642
• Molar Refractivity: 71.2961 cm^3
• Polarizability: 23.763903 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.179

Product Information

• Purity: 95%