Basic information
- Name:
1,3-Benzodioxole-5-carbonitrile
- Superlist Name:
- Piperonylonitrile
- CAS No.:
4421-09-4
- Molecular Structure:
- Formula:
- C8H5NO2
- Molecular Weight:
- 147.13
- Synonyms:
- Piperonylonitrile(6CI,7CI,8CI);1-(Benz[d][1,3]dioxol-5-yl)nitrile;1-Cyano-3,4-methylenedioxybenzene;2H-Benzo[d]-1,3-dioxolane-5-carbonitrile;3,4-(Methylenedioxy)benzonitrile;5-Cyano-1,3-benzodioxole;Benzodioxole-5-carbonitrile;NSC 27009;
- EINECS:
- 224-590-6
- Density:
- 1.34 g/cm3
- Melting Point:
- 91-93 °C(lit.)
- Boiling Point:
- 257.3 °C at 760 mmHg
- Flash Point:
- 115.4 °C
- Appearance:
- white to beige crystalline powder or needles
- Hazard Symbols:
Xn- Risk Codes:
- 20/21
- Safety Description:
- 36-23 Details
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Specification
The Piperonylonitrile, with the CAS registry number 4421-09-4, is also known as Benzonitrile, 3,4-methylenedioxy-. It belongs to the product categories of Aromatic Esters; Benzodiozoles, Benzodioxines & Benzodioxepines; Benzodiozoles, Benzodioxines & Benzodioxepines. Its EINECS registry number is 224-590-6. Its IUPAC name is called 1,3-benzodioxole-5-carbonitrile. This chemical which is white to beige crystalline powder or needles should be sealed in a cool, dry and ventilated place.
Physical properties of Piperonylonitrile: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.91; (6)ACD/BCF (pH 7.4): 15.91; (7)ACD/KOC (pH 5.5): 252.19; (8)ACD/KOC (pH 7.4): 252.19; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 37.37 cm3; (14)Molar Volume: 109.6 cm3; (15)Surface Tension: 56.4 dyne/cm; (16)Density: 1.34 g/cm3; (17)Flash Point: 115.4 °C; (18)Enthalpy of Vaporization: 49.49 kJ/mol; (19)Boiling Point: 257.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0146 mmHg at 25°C.
Preparation: this chemical can be prepared by benzo[1,3]dioxol-5-carboxylic acid amide. This reaction will need reagent phosphorus (V)-chloride.
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Uses of Piperonylonitrile: it can be used to produce 6-nitro-benzo[1,3]dioxole-5-carbonitrile at temperature of 20 °C. This reaction will need reagent nitric acid.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C#N
(2)InChI: InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
(3)InChIKey: PKRWWZCDLJSJIF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 18mg/kg (18mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04711, |