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| CAS No.: | 107-29-9 |
|---|---|
| Name: | Acetaldoxime |
| Article Data: | 49 |
| Molecular Structure: | |
|
|
|
| Formula: | C2H5NO |
| Molecular Weight: | 59.0678 |
| Synonyms: | Ethylidenehydroxylamine;Ethanal oxime;Hydroiminoethane;Aldoxime;CCRIS 1379;Acetaldoxime; |
| EINECS: | 203-479-6 |
| Density: | 0.969 g/cm3 |
| Melting Point: | 44-46 °C |
| Boiling Point: | 114.5 °C at 760 mmHg |
| Flash Point: | 40 °C |
| Solubility: | Soluble in water, acetic acid and ethyl ether |
| Appearance: | white low melting solid or clear liquid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22-10 |
| Safety: | 26-36-24/25-16 |
| Transport Information: | UN 2332 3/PG 3 |
| PSA: | 32.59000 |
| LogP: | 0.46630 |
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Specification
The Acetaldoxime, with the CAS registry number 107-29-9, is also known as Acetaldoxime. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS number is 203-479-6. This chemical's molecular formula is C2H5NO and molecular weight is 59.07. What's more, its systematic name is N-Hydroxyethanimine. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. This chemical is an excellent solvent of inorganic and organic compounds, and it is also used in organic synthesis.
Physical properties of Acetaldoxime are: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -0.13; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 20.24; (8)ACD/KOC (pH 7.4): 20.24; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.59 Å2; (13)Index of Refraction: 1.393; (14)Molar Refractivity: 15.478 cm3; (15)Molar Volume: 64.794 cm3; (16)Polarizability: 6.136×10-24cm3; (17)Surface Tension: 28.32 dyne/cm; (18)Density: 0.912 g/cm3; (19)Flash Point: 40 °C; (20)Enthalpy of Vaporization: 38.941 kJ/mol; (21)Boiling Point: 114.455 °C at 760 mmHg; (22)Vapour Pressure: 13.02 mmHg at 25°C.
Preparation: this chemical can be prepared by hydroxylamine and acetaldehyde aqueous solution.
CH3CHO+NH2OH·HCl+NaOH→CH3CH=NOH+NaCl+H2O
Uses of Acetaldoxime: it can be used to produce 3-(4-fluoro-phenoxy)-5-nitro-phenol at the temperature of 90 °C. This reaction will need reagents N-methylpyrrolidone, K2CO3 with the reaction time of 4.5 hours. The yield is about 77%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable, so you should keep it away from sources of ignition - No smoking. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N(O)=CC
(2)Std. InChI: InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3
(3)Std. InChIKey: FZENGILVLUJGJX-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | unreported | 1150mg/kg (1150mg/kg) | Pharmaceutical Chemistry Journal Vol. 12, Pg. 227, 1978. |