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1,3-Benzodioxole-5-carboxaldehyde,oxime

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Name

1,3-Benzodioxole-5-carboxaldehyde,oxime

EINECS N/A
CAS No. 2089-36-3 Density 1.38 g/cm3
PSA 51.05000 LogP 1.22340
Solubility N/A Melting Point 114-116 °C
Formula C8H7NO3 Boiling Point 279.8 °C at 760 mmHg
Molecular Weight 165.148 Flash Point 123 °C
Transport Information N/A Appearance white solid
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2089-36-3 (PIPERONALDOXIME) Hazard Symbols N/A
Synonyms

Piperonal,oxime (6CI,7CI,8CI);3,4-Methylenedioxybenzaldehyde oxime;3,4-Methylenedioxybenzaldoxime;NSC 27012;Piperonaldoxime;AI3-22262;

Article Data 23

1,3-Benzodioxole-5-carboxaldehyde,oxime Specification

This chemical is called 1,3-Benzodioxole-5-carboxaldehyde,oxime, and it can also be named as Piperonal,oxime. With the molecular formula of C8H7NO3, its product categories are Aromatic Hydrazides, Hydrazines, Hydrazones and Oximes. The CAS registry number of this chemical is 2089-36-3. Additionally, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the 1,3-Benzodioxole-5-carboxaldehyde,oxime can be summarised as followings: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.64; (6)ACD/BCF (pH 7.4): 17.63; (7)ACD/KOC (pH 5.5): 271.53; (8)ACD/KOC (pH 7.4): 271.37; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.05 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 40.99 cm3; (15)Molar Volume: 119.2 cm3; (16)Polarizability: 16.25×10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 123 °C; (20) Enthalpy of Vaporization: 54.77 kJ/mol; (21)Boiling Point: 279.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00187 mmHg at 25°C.

Uses of this chemical: The 1,3-Benzodioxole-5-carboxaldehyde,oxime could react with butynedioic acid dimethyl ester, and obtain the 3-benzo[1,3]dioxol-5-yl-isoxazole-4-carboxylic acid methyl ester. This reaction needs the reagent of hydroquinone. The yield is 68 %. In addition, this reaction should be taken at 120 °C.

When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
1.SMILES: O1c2ccc(cc2OC1)\C=N\O
2.InChI: InChI=1/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2/b9-4+
3.InChIKey: VDAJDWUTRXNYMU-RUDMXATFBP

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2gm/kg (2000mg/kg)   Medicina Experimentalis. Vol. 11, Pg. 137, 1964.

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