2-chloro-4-methyl-1,3-oxazole

• ChemBase ID: 813732
• Molecular Formular: C4H4ClNO
• Molecular Mass: 117.53366
• Monoisotopic Mass: 116.99814143
• SMILES: o1c(nc(c1)C)Cl
• Canonical SMILES: Cc1coc(n1)Cl
• InChI: InChI=1S/C4H4ClNO/c1-3-2-7-4(5)6-3/h2H,1H3
• InChIKey: VCVKQIYXGLJXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1,3-oxazole
• IUPAC Traditional name: 2-chloro-4-methyl-1,3-oxazole
• Synonyms: 2-chloro-4-methyloxazole

Database IDs

• CAS Number: 1060816-10-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9605217
• LogD (pH = 7.4): 0.9605217
• Log P: 0.9605217
• Molar Refractivity: 26.3848 cm^3
• Polarizability: 10.193568 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%