2,2,2-trichloro-1-(3,4-dihydro-2H-pyran-5-yl)ethan-1-one

• ChemBase ID: 248316
• Molecular Formular: C7H7Cl3O2
• Molecular Mass: 229.48828
• Monoisotopic Mass: 227.9511625
• SMILES: C(C(=O)C1=COCCC1)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)C1=COCCC1
• InChI: InChI=1S/C7H7Cl3O2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h4H,1-3H2
• InChIKey: PWNGCQDVIQOYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(3,4-dihydro-2H-pyran-5-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(5,6-dihydro-4H-pyran-3-yl)ethanone
• Synonyms: 2,2,2-trichloro-1-(3,4-dihydro-2H-pyran-5-yl)ethan-1-one

Database IDs

• PubChem SID: 164304226
• PubChem CID: 641129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5039625
• LogD (pH = 7.4): 2.5039625
• Log P: 2.5039625
• Molar Refractivity: 50.3125 cm^3
• Polarizability: 19.173014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%