4-(chloromethyl)-1,3-oxazole

• ChemBase ID: 288391
• Molecular Formular: C4H4ClNO
• Molecular Mass: 117.53366
• Monoisotopic Mass: 116.99814143
• SMILES: ClCc1cocn1
• Canonical SMILES: ClCc1cocn1
• InChI: InChI=1S/C4H4ClNO/c5-1-4-2-7-3-6-4/h2-3H,1H2
• InChIKey: VUCSUGAHPSQTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-1,3-oxazole
• Synonyms: 4-(Chloromethyl)oxazole; 4-(CHLOROMETHYL)-1,3-OXAZOLE

Database IDs

• CAS Number: 767628-89-7
• PubChem SID: 180673922
• PubChem CID: 21698161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5838502
• LogD (pH = 7.4): 0.58385116
• Log P: 0.58385116
• Molar Refractivity: 26.1121 cm^3
• Polarizability: 10.077577 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%