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| CAS No.: | 1129-37-9 |
|---|---|
| Name: | 4-Nitrobenzaldoxime |
| Article Data: | 187 |
| Molecular Structure: | |
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|
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| Formula: | C7H6N2O3 |
| Molecular Weight: | 166.136 |
| Synonyms: | Benzaldehyde,p-nitro-, oxime (6CI,7CI,8CI);(4-Nitrobenzylidene)hydroxylamine;4-Nitrobenzaldehyde oxime;4-Nitrobenzaldoxime;NSC 68355;p-Nitrobenzaldehydeoxime;p-Nitrobenzaldoxime; |
| EINECS: | 214-445-5 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 126-130 °C(lit.) |
| Boiling Point: | 304.2 °C at 760 mmHg |
| Flash Point: | 137.8 °C |
| Appearance: | light yellow crystalline powder |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20-25-36/37/38 |
| Safety: | 22-26-36/37/39-45 |
| Transport Information: | UN 2811 |
| PSA: | 78.41000 |
| LogP: | 1.92610 |
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Specification
The 4-Nitrobenzaldoxime with the CAS number 1129-37-9 is also called Benzaldehyde, 4-nitro-,oxime. The IUPAC name is (NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine. Its EINECS registry number is 214-445-5. The molecular formula is C7H6N2O3. The product's category is Aromatic Hydrazides, Hydrazines, Hydrazones and Oximes.
The properties of the chemical are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 67.41 Å2; (7)Index of Refraction: 1.589; (8)Molar Refractivity: 41.81 cm3; (9)Molar Volume: 124 cm3; (10)Polarizability: 16.57×10-24cm3; (11)Surface Tension: 56.9 dyne/cm; (12)Enthalpy of Vaporization: 57.5 kJ/mol; (13)Vapour Pressure: 0.00039 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation and toxic if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible) .
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(\C=N\O)cc1
(2)InChI: InChI=1/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+
(3)InChIKey: WTLPAVBACRIHHC-VMPITWQZBQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 120mg/kg (120mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: NORMOCYTIC ANEMIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |
| rat | LD50 | oral | 180mg/kg (180mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: NORMOCYTIC ANEMIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |
| rat | LD50 | skin | 7100mg/kg (7100mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: NORMOCYTIC ANEMIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |