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| CAS No.: | 643-43-6 |
|---|---|
| Name: | 2,4-Dinitrophenylacetic acid |
| Molecular Structure: | |
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| Formula: | C8H6N2O6 |
| Molecular Weight: | 226.145 |
| Synonyms: | Aceticacid, (2,4-dinitrophenyl)- (6CI,7CI,8CI);2,4-Dinitrophenylacetic acid;2-(2,4-Dinitrophenyl)acetic acid;NSC 6225; |
| EINECS: | 211-398-2 |
| Density: | 1.608 g/cm3 |
| Melting Point: | 169-175 °C(lit.) |
| Boiling Point: | 430.2 °C at 760 mmHg |
| Flash Point: | 191.8 °C |
| Appearance: | beige crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 128.94000 |
| LogP: | 2.17650 |
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Specification
The 2,4-Dinitrophenylacetic acid, with the CAS registry number 643-43-6, is also known as Acetic acid, (2,4-dinitrophenyl)-. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; C8; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 211-398-2. This chemical's molecular formula is C8H6N2O6 and molecular weight is 226.14. Its IUPAC name is called 2-(2,4-dinitrophenyl)acetic acid. This chemical is beige crystalline powder.
Physical properties of 2,4-Dinitrophenylacetic acid: (1)ACD/LogP: 0.90; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 4; (9)Index of Refraction: 1.637; (10)Molar Refractivity: 50.45 cm3; (11)Molar Volume: 140.5 cm3; (12)Surface Tension: 77.1 dyne/cm; (13)Density: 1.608 g/cm3; (14)Flash Point: 191.8 °C; (15)Enthalpy of Vaporization: 72.27 kJ/mol; (16)Boiling Point: 430.2 °C at 760 mmHg; (17)Vapour Pressure: 3.64E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylacetic acid and mixed acid. The reaction time is 4h. The yield is about 95%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=O)O
(2)InChI: InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
(3)InChIKey: KCNISYPADDTFDO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 8, 1953. |