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

• ChemBase ID: 283369
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(oc(nc1)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCc1ncc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10ClNO/c1-8-2-4-9(5-3-8)10-7-13-11(6-12)14-10/h2-5,7H,6H2,1H3
• InChIKey: ZJCGNFFRNLWRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09835610
• PubChem SID: 180668900
• PubChem CID: 33701933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.656192
• LogD (pH = 7.4): 2.6561935
• Log P: 2.6561937
• Molar Refractivity: 56.0162 cm^3
• Polarizability: 22.679235 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.98

Product Information

• Purity: 95%