1-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase ID: 125347
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C(c1ccc2OCOc2c1)CC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
• InChIKey: RVBJGSPBFIUTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)propan-1-one
• Synonyms: 3,4-(Methylenedioxyphenyl)-1-propanone; 1-(1,3-Benzodioxol-5-yl)-1-propanone; 3',4'-(Methylenedioxy)propiophenone; 5-Propanoyl-1,3-benzodioxole; NSC 29484; 3,4-Methylenedioxy Propiophenone; 3',4'-(Methylenedioxy)propiophenone; 3',4'-(亚甲基二氧)苯丙酮

Database IDs

• CAS Number: 28281-49-4
• EC Number: 248-937-6
• MDL Number: MFCD00016652
• Beilstein Number: 165729
• PubChem SID: 162219697
• PubChem CID: 95682
• CHEMBL: 453952
• Chemspider ID: 86372
• Wikipedia Title: 3,4-(Methylenedioxyphenyl)-1-propanone

CALCULATED PROPERTIES

• Acid pKa: 16.689291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8546627
• LogD (pH = 7.4): 1.8546627
• Log P: 1.8546627
• Molar Refractivity: 46.8546 cm^3
• Polarizability: 18.37883 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39°C
• Boiling Point: 165-168°C/20mm
• Density: 1.210

Safety Information

• RTECS: UC0440600
• TSCA Listed: 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M304050

Intermediate in the production of Isosafrole and Ethylone.

REFERENCES

• Katoch-Rouse, R., et al.: J. Med. Chem., 46, 642 (2003)
• Andrade, E., et al.: Chem. Biodivers., 5, 197 (2003)