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| CAS No.: | 99-12-7 |
|---|---|
| Name: | Nitroxylol |
| Article Data: | 30 |
| Molecular Structure: | |
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|
|
| Formula: | C8H9NO2 |
| Molecular Weight: | 151.165 |
| Synonyms: | m-Xylene,5-nitro- (6CI,7CI,8CI);1,3-Dimethyl-5-nitrobenzene;1-Nitro-3,5-dimethylbenzene;3,5-Dimethyl-1-nitrobenzene;3,5-Dimethylnitrobenzene;5-Methyl-3-nitrotoluene;5-Nitro-m-xylene;NSC 5403; |
| EINECS: | 202-732-8 |
| Density: | 1.129 g/cm3 |
| Melting Point: | 72-74 °C(lit.) |
| Boiling Point: | 274.3 °C at 760 mmHg |
| Flash Point: | 111.4 °C |
| Solubility: | Insoluble in water |
| Appearance: | yellow to yellow-orange crystals or chunks |
| Hazard Symbols: |
 T Xn
|
| Risk Codes: | 23/24/25-33-20/21/22-36/37/38 |
| Safety: | 45-36/37-36/37/39-26-13 |
| Transport Information: | UN 3447 6.1/PG 2 |
| PSA: | 45.82000 |
| LogP: | 2.73480 |
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Specification
The cas register number of Nitroxylol is 99-12-7. It also can be called as 5-Nitro-1,3-dimethylbenzene and the IUPAC Name about this chemical is 1,3-dimethyl-5-nitrobenzene. It belongs to the following product categories, such as Halogen toluene, Alpha Sort, Analytical Standards, AromaticsVolatiles/ Semivolatiles, Chemical Class, D, DAlphabetic, DID - DINAnalytical Standards, Nitro Compounds, Nitrogen Compounds, Organic Building Blocks and so on.
Physical properties about Nitroxylol are: (1)ACD/LogP: 2.87; (2)ACD/LogD (pH 5.5): 2.87; (3)ACD/LogD (pH 7.4): 2.87; (4)ACD/BCF (pH 5.5): 89.13; (5)ACD/BCF (pH 7.4): 89.13; (6)ACD/KOC (pH 5.5): 865.86; (7)ACD/KOC (pH 7.4): 865.86; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82Å2; (11)Index of Refraction: 1.547; (12)Molar Refractivity: 42.44 cm3; (13)Molar Volume: 133.8 cm3; (14)Polarizability: 16.82x10-24cm3; (15)Surface Tension: 40.7 dyne/cm; (16)Enthalpy of Vaporization: 49.2 kJ/mol; (17)Vapour Pressure: 0.00913 mmHg at 25°C.
Preparation: this chemical can be prepared by C14H13N3O2S. This reaction also will produce 4-Nitro-2,6-dimethyl-benzonitril, 2,6-dimethyl-4-nitrophenyl phenyl sulfide and 2,4-dimethyl-6-phenylsulfanyl-isophthalonitrile. This reaction will need reagent tetrabutylammonium cyanide and solvent dimethylsulfoxide. The reaction time is 60 min with Ambient temperature. The yield is about 27%.
Uses of Nitroxylol: it can be used to produce 1,3-bis-bromomethyl-5-nitro-benzene at Heating. This reaction will need reagent N-bromosuccinimide, benzoyl peroxide and solvent CCl4 with reaction time of 3 hours. The yield is about 19%.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed and it is harmful by inhalation, in contact with skin and if swallowed, it is also irritating to eyes, respiratory system and skin, it has danger of cumulative effects. When you are using it, wear suitable protective clothing, gloves and eye/face protection, and also you need keep away from food, drink and animal foodstuffs. 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.)
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=CC(=C1)[N+](=O)[O-])C
(2)InChI: InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
(3)InChIKey: BYFNZOKBMZKTSC-UHFFFAOYSA-N