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

• ChemBase ID: 41659
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: n1c(cc(o1)CCl)c1ccccc1
• Canonical SMILES: ClCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H8ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: WKLODVHSLLFKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1011-37-6
• MDL Number: MFCD01935949
• PubChem SID: 162046422
• PubChem CID: 2764057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8781097
• LogD (pH = 7.4): 2.8781102
• Log P: 2.8781102
• Molar Refractivity: 52.0086 cm^3
• Polarizability: 20.914248 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C; 87 - 89°C
• Hydrophobicity(logP): 2.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%