6-NITROPIPERONAL

The 1,3-Benzodioxole-5-carboxaldehyde,6-nitro-, with the CAS registry number 712-97-0, is also known as 6-Nitropiperonal. Its EINECS number is 211-926-1. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted); Aldehyde Labeling Reagents; Aromatics;Aldehydes; C₈; Carbonyl Compounds. This chemical's molecular formula is C₈H₅NO₅ and molecular weight is 195.13. What's more, its systematic name is 6-Nitro-1,3-benzodioxole-5-carbaldehyde. Its classification code is Mutation data. The product should be sealed and stored in containers which are placed in cool and dry places. It should be protected from oxides.

Physical properties of 1,3-Benzodioxole-5-carboxaldehyde,6-nitro- are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 9.01; (6)ACD/BCF (pH 7.4): 9.01; (7)ACD/KOC (pH 5.5): 167.93; (8)ACD/KOC (pH 7.4): 167.93; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 81.35 Å²; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 45.71 cm³; (15)Molar Volume: 124.1 cm³; (16)Polarizability: 18.12×10^-24 cm³; (17)Surface Tension: 73.3 dyne/cm; (18)Density: 1.572 g/cm³; (19)Flash Point: 195 °C; (20)Enthalpy of Vaporization: 61.22 kJ/mol; (21)Boiling Point: 365.9 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by benzo[1,3]dioxole-5-carbaldehyde at the ambient temperature. This reaction will need reagent HNO₃ and solvent acetic acid with the reaction time of 30 min. The yield is about 85%.

Uses of 1,3-Benzodioxole-5-carboxaldehyde,6-nitro-: it can be used to produce 6-nitro-benzo[1,3]dioxole-5-carboxylic acid. It will need reagent aq. KMnO₄. The yield is about 41%.

When you are using this chemical, please be cautious about it as the following:
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 wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)C=O)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
(3)InChIKey: NRZWECORTTWSEF-UHFFFAOYSA-N

The toxicity data is as follows: