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

• ChemBase ID: 253081
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: n1c(oc(c1CCl)C)c1ccccc1
• Canonical SMILES: ClCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C11H10ClNO/c1-8-10(7-12)13-11(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: VCTKYTBWZTZPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103788-61-0
• MDL Number: MFCD00800940
• PubChem SID: 164308991
• PubChem CID: 9794289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8081782
• LogD (pH = 7.4): 2.8081827
• Log P: 2.8081827
• Molar Refractivity: 66.3634 cm^3
• Polarizability: 22.000937 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.7

Product Information

• Purity: 95%