1,2,4-trioxane

• ChemBase ID: 125092
• Molecular Formular: C3H6O3
• Molecular Mass: 90.07794
• Monoisotopic Mass: 90.03169405
• SMILES: C1COCOO1
• Canonical SMILES: O1CCOOC1
• InChI: InChI=1S/C3H6O3/c1-2-5-6-3-4-1/h1-3H2
• InChIKey: FQERLIOIVXPZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trioxane
• IUPAC Traditional name: 1,2,4-trioxane
• Synonyms: 1,2,4-Trioxane

Database IDs

• CAS Number: 7049-17-4
• PubChem SID: 162219442
• PubChem CID: 21584057
• Chemspider ID: 10629025
• Wikipedia Title: 1,2,4-Trioxane

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20031953
• LogD (pH = 7.4): 0.20031953
• Log P: 0.20031953
• Molar Refractivity: 17.9778 cm^3
• Polarizability: 7.737708 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true