4-(chloromethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole

• ChemBase ID: 143962
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: Cc1ccc(cc1)c1nc(c(o1)C)CCl
• Canonical SMILES: ClCc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C12H12ClNO/c1-8-3-5-10(6-4-8)12-14-11(7-13)9(2)15-12/h3-6H,7H2,1-2H3
• InChIKey: DQTOUJFUSUPWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole
• Synonyms: 4-(Chloromethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole; 4-(chloromethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole

Database IDs

• CAS Number: 137090-44-9
• MDL Number: MFCD08059927
• PubChem SID: 162238179
• PubChem CID: 5076485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.321599
• LogD (pH = 7.4): 3.321604
• Log P: 3.3216043
• Molar Refractivity: 71.4046 cm^3
• Polarizability: 23.763407 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H12ClNO

DETAILS

Sigma Aldrich - CBR00539

Other Notes
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Legal Information
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