4-(chloromethyl)-2-methyl-1,3-oxazole

• ChemBase ID: 309206
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: n1c(coc1C)CCl
• Canonical SMILES: Cc1nc(co1)CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
• InChIKey: BHSQXKLNZCIOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-methyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-methyl-1,3-oxazole

Database IDs

• CAS Number: 141399-53-3
• MDL Number: MFCD08669504

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7069091
• LogD (pH = 7.4): 0.7069158
• Log P: 0.7069159
• Molar Refractivity: 30.5528 cm^3
• Polarizability: 11.819162 Å^3
• Polar Surface Area: 26.03 Å^2

PROPERTIES

Product Information

• Purity: 98%