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| CAS No.: | 99-51-4 |
|---|---|
| Name: | 4-Nitro-o-xylene |
| Molecular Structure: | |
|
|
|
| Formula: | C8H9NO2 |
| Molecular Weight: | 151.165 |
| Synonyms: | o-Xylene,4-nitro- (6CI,7CI,8CI);1,2-Dimethyl-4-nitrobenzene;3,4-Dimethyl-1-nitrobenzene;4-Nitro-1,2-dimethylbenzene;NSC66555; |
| EINECS: | 202-761-6 |
| Density: | 1.129 g/cm3 |
| Melting Point: | 29 °C |
| Boiling Point: | 264 °C at 760 mmHg |
| Flash Point: | 121.5 °C |
| Solubility: | 100 mg/L (25 °C) in water |
| Appearance: | yellow crystalline solid |
| Hazard Symbols: |
 Xn, T
|
| Risk Codes: | 20/21/22-36/37/38-23/24/25 |
| Safety: | 22-36/37-45-36/37/39-26-13 |
| Transport Information: | UN 3447 6.1/PG 2 |
| PSA: | 45.82000 |
| LogP: | 2.73480 |
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Specification
The IUPAC name of 4-Nitro-o-xylene is 1,2-dimethyl-4-nitrobenzene. With the CAS registry number 99-51-4, it is also named as 3,4-Dimethyl-1-nitrobenzene. The product's category is Aromatic Hydrocarbons (substituted) & Derivatives. Besides, it is yellow crystalline solid, which should be stored in cool, ventilated warehouse away from fire and heat source with sealed packaging. In addition, it is stable, combustible, incompatible with strong oxidizing agents, but slightly soluble in water.
The other characteristics of this product can be summarized as: (1)EINECS: 202-761-6; (2)ACD/LogP: 2.87; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.87; (5)ACD/LogD (pH 7.4): 2.87; (6)ACD/BCF (pH 5.5): 89.13; (7)ACD/BCF (pH 7.4): 89.13; (8)ACD/KOC (pH 5.5): 865.86; (9)ACD/KOC (pH 7.4): 865.86; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 1; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 42.44 cm3; (15)Molar Volume: 133.8 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Density: 1.129 g/cm3; (18)Flash Point: 121.5 °C; (19)Melting point: 29-31 °C; (20)Enthalpy of Vaporization: 48.16 kJ/mol; (21)Boiling Point: 264 °C at 760 mmHg; (22)Water Solubility: 100 mg/L (25 °C); (23)Vapour Pressure: 0.0163 mmHg at 25 °C.
Preparation of 4-Nitro-o-xylene: this chemical can be prepared by 1,2-Dimethyl-benzene.
This reaction needs [LiClO4][Yb(perfluorooctanesulfonyloxy)3][MoO3] on SiO2 and fuming HNO3 at temperature of 60 °C. The reaction time is 48 hours.
Uses of 4-Nitro-o-xylene: this chemical is used as pharmaceutical intermediates. It is the important raw materials of the chemical synthesis for producting vitamin B2. Furthermore, it can be used for producing 3,4-Dimethyl-aniline.
This reaction needs Cu2Cl2, KBH4 and Methanol at ambient temperature for 10 min. The yield is 100 %.
When you are using this chemical, please be cautious about it as the following: it is harmful and toxic by inhalation, in contact with skin and if swallowed. Please do not breathe dust. And please keep away from food, drink and animal foodstuffs. It is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cc(c(cc1)C)C
(2)InChI:InChI=1/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
(3)InChIKey:HFZKOYWDLDYELC-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
(5)Std. InChIKey:HFZKOYWDLDYELC-UHFFFAOYSA-N