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

• ChemBase ID: 232686
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(oc(nc1)CCl)c1ccccc1
• Canonical SMILES: ClCc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C10H8ClNO/c11-6-10-12-7-9(13-10)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: UCLTZKFBJAFGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64640-13-7
• MDL Number: MFCD00466333
• PubChem SID: 164288596
• PubChem CID: 2307654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1427708
• LogD (pH = 7.4): 2.1427722
• Log P: 2.1427722
• Molar Refractivity: 50.975 cm^3
• Polarizability: 20.915377 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%