5-(chloromethyl)-1,3-oxazole

• ChemBase ID: 294515
• Molecular Formular: C4H4ClNO
• Molecular Mass: 117.53366
• Monoisotopic Mass: 116.99814143
• SMILES: ClCc1cnco1
• Canonical SMILES: ClCc1cnco1
• InChI: InChI=1S/C4H4ClNO/c5-1-4-2-6-3-7-4/h2-3H,1H2
• InChIKey: UJLHZLUVPVJDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,3-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-1,3-oxazole
• Synonyms: 5-(Chloromethyl)oxazole; OXAZOLE, 5-(CHLOROMETHYL)-

Database IDs

• CAS Number: 172649-57-9
• MDL Number: MFCD07778417
• PubChem SID: 180680046
• PubChem CID: 15290880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4223786
• LogD (pH = 7.4): 0.4223804
• Log P: 0.42238042
• Molar Refractivity: 26.5118 cm^3
• Polarizability: 10.077682 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%