2,3,3-trichlorooxane

• ChemBase ID: 59386
• Molecular Formular: C5H7Cl3O
• Molecular Mass: 189.46748
• Monoisotopic Mass: 187.95624788
• SMILES: C1COC(C(C1)(Cl)Cl)Cl
• Canonical SMILES: ClC1OCCCC1(Cl)Cl
• InChI: InChI=1S/C5H7Cl3O/c6-4-5(7,8)2-1-3-9-4/h4H,1-3H2
• InChIKey: ZAKVZNJDGLAPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichlorooxane
• IUPAC Traditional name: 2,3,3-trichlorooxane
• Synonyms: 2,3,3-Trichlorotetrahydro-2H-pyran

Database IDs

• CAS Number: 63027-88-3
• MDL Number: MFCD00142779
• PubChem SID: 162064149
• PubChem CID: 2724844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6986766
• LogD (pH = 7.4): 2.6986766
• Log P: 2.6986766
• Molar Refractivity: 39.7364 cm^3
• Polarizability: 15.624973 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false