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| CAS No.: | 28657-75-2 |
|---|---|
| Name: | 6-Amino-3,4-methylenedioxyacetophenone |
| Article Data: | 35 |
| Molecular Structure: | |
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|
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| Formula: | C9H9NO3 |
| Molecular Weight: | 179.175 |
| Synonyms: | Acetophenone,2'-amino-4',5'-(methylenedioxy)- (8CI);1-(6-Amino-1,3-benzodioxol-5-yl)ethanone;2-Amino-4,5-(methylenedioxy)acetophenone;2'-Amino-4',5'-methylenedioxyacetophenone;4,5-(Methylenedioxy)-2-aminoacetophenone;5-Acetyl-6-amino-1,3-benzodioxolane;6-Amino-3,4-methylenedioxyacetophenone; |
| EINECS: | 249-131-7 |
| Density: | 1.332 g/cm3 |
| Melting Point: | 168-171 °C |
| Boiling Point: | 369 °C at 760 mmHg |
| Flash Point: | 218.6 °C |
| Appearance: | Brown fine granular crystalline powder |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 37/39-26-36 |
| PSA: | 61.55000 |
| LogP: | 1.78130 |
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Specification
The Ethanone,1-(6-amino-1,3-benzodioxol-5-yl)-, with the CAS registry number 28657-75-2, has the IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)ethanone. For being a kind of brown fine granular crystalline powder, it has the product categories which are including Aromatic Acetophenones & Derivatives (substituted); Benzene series.
The characteristics of this chemical are as follows: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.82; (6)ACD/BCF (pH 7.4): 11.84; (7)ACD/KOC (pH 5.5): 203.89; (8)ACD/KOC (pH 7.4): 204.08; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 46.67 cm3; (15)Molar Volume: 134.4 cm3; (16)Polarizability: 18.5×10-24 cm3; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.332 g/cm3; (19)Flash Point: 218.6 °C; (20)Enthalpy of Vaporization: 61.57 kJ/mol; (21)Boiling Point: 369 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-05 mmHg at 25°C; (23)Exact Mass: 179.058243; (24)MonoIsotopic Mass: 179.058243; (25)Topological Polar Surface Area: 61.6; (26)Heavy Atom Count: 13; (27)Complexity: 219.
Production of this chemical: 1-(6-nitro-benzo[1,3]dioxol-5-yl)-ethanone could react to produce Ethanone,1-(6-amino-1,3-benzodioxol-5-yl)-. This reaction could happen in the presence of the reagent of H2, the catalytic agent of 10percent Pd/C and the solvent of methanol.
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Use of this chemical: Ethanone,1-(6-amino-1,3-benzodioxol-5-yl)- could react to produce 1-(6-azido-benzo[1,3]dioxol-5-yl)-ethanone. This reaction could happen in the presence of the reagent of NaNO2, HCl, sodium azide and the solvent of H2O. And it requires the reaction time of 30 min//1.5 hour(s) and the reaction temperature of 0//0 - 20 ℃.
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When you are dealing with this chemical, you should be much more cautious. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health. If swallowed, it will be dangerous. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC2=C(C=C1N)OCO2
(2)InChI: InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
(3)InChIKey: DWTHYSZSRJOMSC-UHFFFAOYSA-N