2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

• ChemBase ID: 31442
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c1(C(=O)C(Cl)C)cc2c(OCCO2)cc1
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)OCCO2)Cl
• InChI: InChI=1S/C11H11ClO3/c1-7(12)11(13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3
• InChIKey: NJMIQSNDSHMLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
• Synonyms: 2-Chloro-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-propan-1-one

Database IDs

• MDL Number: MFCD07402328
• PubChem SID: 160994749
• PubChem CID: 6498852

CALCULATED PROPERTIES

• Acid pKa: 15.786042
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1501338
• LogD (pH = 7.4): 2.1501338
• Log P: 2.1501338
• Molar Refractivity: 56.6653 cm^3
• Polarizability: 22.083178 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false