2-(chloromethyl)-1,3-oxazole

• ChemBase ID: 293442
• Molecular Formular: C4H4ClNO
• Molecular Mass: 117.53366
• Monoisotopic Mass: 116.99814143
• SMILES: ClCc1ncco1
• Canonical SMILES: ClCc1ncco1
• InChI: InChI=1S/C4H4ClNO/c5-3-4-6-1-2-7-4/h1-2H,3H2
• InChIKey: NAOPGVBLRHCPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-oxazole
• IUPAC Traditional name: 2-(chloromethyl)-1,3-oxazole
• Synonyms: 2-chloromethyloxazole; 2-(Chloromethyl)oxazole

Database IDs

• CAS Number: 185246-17-7
• MDL Number: MFCD04114926
• PubChem SID: 180678973
• PubChem CID: 21957543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5755448
• LogD (pH = 7.4): 0.5755457
• Log P: 0.5755457
• Molar Refractivity: 25.9613 cm^3
• Polarizability: 10.078775 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%