3-(2,5-dichlorobenzoyl)oxolane

• ChemBase ID: 247586
• Molecular Formular: C11H10Cl2O2
• Molecular Mass: 245.1019
• Monoisotopic Mass: 244.00578492
• SMILES: c1(C(=O)C2COCC2)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C1COCC1)Cl
• InChI: InChI=1S/C11H10Cl2O2/c12-8-1-2-10(13)9(5-8)11(14)7-3-4-15-6-7/h1-2,5,7H,3-4,6H2
• InChIKey: NJJXKHBAAOHDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorobenzoyl)oxolane
• IUPAC Traditional name: 3-(2,5-dichlorobenzoyl)oxolane
• Synonyms: 3-(2,5-dichlorobenzoyl)oxolane

Database IDs

• MDL Number: MFCD14610342
• PubChem SID: 164303496
• PubChem CID: 61271409

CALCULATED PROPERTIES

• Acid pKa: 13.735507
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8713272
• LogD (pH = 7.4): 2.8713272
• Log P: 2.8713272
• Molar Refractivity: 60.0661 cm^3
• Polarizability: 23.362083 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%