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

• ChemBase ID: 115873
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: n1c(occ1CCl)c1ccccc1
• Canonical SMILES: ClCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C10H8ClNO/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: ANSKJZIDWXDAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30494-97-4
• MDL Number: MFCD06655140
• PubChem SID: 162100468
• PubChem CID: 3551196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6086204
• LogD (pH = 7.4): 2.6086214
• Log P: 2.6086214
• Molar Refractivity: 61.2137 cm^3
• Polarizability: 20.238277 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Partition Coefficient: 2.043
• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%; 95+%; 97%; 98%