1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

• ChemBase ID: 79636
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1c2c(ccc(c2)C(=O)C)OCCC1
• Canonical SMILES: CC(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3
• InChIKey: VGRSZNPWUZDPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
• Synonyms: (3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one; 1-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)ethanone; 7-Acetyl-3,4-dihydro-1,5-benzodioxepin; 3,4-(Trimethylenedioxy)acetophenone; 7-乙酰基-3,4-二氢-1,5-苯并二噁庚

Database IDs

• CAS Number: 22776-09-6
• MDL Number: MFCD00114700
• PubChem SID: 162044399
• PubChem CID: 2775272

CALCULATED PROPERTIES

• Acid pKa: 16.140882
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1039855
• LogD (pH = 7.4): 1.1039855
• Log P: 1.1039855
• Molar Refractivity: 52.2836 cm^3
• Polarizability: 20.217943 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/0.5mm; 120°C/0.5mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%