1-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one

• ChemBase ID: 40641
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: c1(c2c(cc(c1Cl)Cl)OCCO2)C(=O)C
• Canonical SMILES: CC(=O)c1c2OCCOc2cc(c1Cl)Cl
• InChI: InChI=1S/C10H8Cl2O3/c1-5(13)8-9(12)6(11)4-7-10(8)15-3-2-14-7/h4H,2-3H2,1H3
• InChIKey: IILYXHAHYKTHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
• Synonyms: 1-(6,7-Dichloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-ethanone

Database IDs

• MDL Number: MFCD03791175
• PubChem SID: 162045404
• PubChem CID: 2763563

CALCULATED PROPERTIES

• Acid pKa: 14.873479
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2521152
• LogD (pH = 7.4): 2.2521152
• Log P: 2.2521152
• Molar Refractivity: 57.0278 cm^3
• Polarizability: 22.28747 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89 °C; 86-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%