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

• ChemBase ID: 254457
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: n1c(occ1CCl)c1ccc(cc1)C
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10ClNO/c1-8-2-4-9(5-3-8)11-13-10(6-12)7-14-11/h2-5,7H,6H2,1H3
• InChIKey: BDBSCLXNKPOINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802189
• PubChem SID: 164310367
• PubChem CID: 15555113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.122042
• LogD (pH = 7.4): 3.122043
• Log P: 3.122043
• Molar Refractivity: 66.2549 cm^3
• Polarizability: 22.00035 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.98

Product Information

• Purity: 95%