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

• ChemBase ID: 27572
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c12cc(C(=O)C)ccc1OCCO2
• Canonical SMILES: CC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
• InChIKey: HGVWMTAIIYNQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• Synonyms: 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone; 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one; 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)ethanone; 1,4-Benzodioxan-6-yl methyl ketone; 3',4'-Ethylenedioxyacetophenone; 6-Acetyl-1,4-benzodioxane; 1,4-Benzodioxan-6-yl methyl ketone; 6-乙酰基-1,4-苯并二氧杂环

Database IDs

• CAS Number: 2879-20-1
• EC Number: 220-726-3
• MDL Number: MFCD00006823
• Beilstein Number: 164125
• PubChem SID: 24850791; 160990879
• PubChem CID: 76143

CALCULATED PROPERTIES

• Acid pKa: 16.137701
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0440259
• LogD (pH = 7.4): 1.0440259
• Log P: 1.0440259
• Molar Refractivity: 47.4182 cm^3
• Polarizability: 18.381514 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.); 81-84°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H10O3

DETAILS

Sigma Aldrich - 179027

Packaging
10 g in glass bottle