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| CAS No.: | 5367-28-2 |
|---|---|
| Name: | 5-Chloro-2-nitrotoluene |
| Molecular Structure: | |
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| Formula: | C7H6ClNO2 |
| Molecular Weight: | 171.583 |
| Synonyms: | Toluene,5-chloro-2-nitro- (7CI,8CI);1-Chloro-3-methyl-4-nitrobenzene;2-Nitro-5-chlorotoluene;3-Chloro-6-nitrotoluene;3-Methyl-4-nitrochlorobenzene;4-Chloro-2-methyl-1-nitrobenzene;4-Chloro-2-methylnitrobenzene; |
| EINECS: | 226-355-3 |
| Density: | 1.324 g/cm3 |
| Melting Point: | 27-30 °C(lit.) |
| Boiling Point: | 249 °C at 760 mmHg |
| Flash Point: | 104.4 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xn, N
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| Risk Codes: | 22-36-36/37/38-20/21/22-52/53 |
| Safety: | 26-36-36/37/39-61 |
| Transport Information: | UN 3457 6.1/PG 3 |
| PSA: | 45.82000 |
| LogP: | 3.07980 |
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Specification
The Benzene,4-chloro-2-methyl-1-nitro-, with the CAS registry number 5367-28-2, is also known as 5-Chloro-2-nitrotoluene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 226-355-3. This chemical's molecular formula is C7H6ClNO2 and formula weight is 171.58. What's more, its IUPAC name is 4-chloro-2-methyl-1-nitrobenzene. Its classification code is Mutation data.
Physical properties of Benzene,4-chloro-2-methyl-1-nitro- are: (1)ACD/LogP: 3.06; (2)ACD/LogD (pH 5.5): 3.06; (3)ACD/LogD (pH 7.4): 3.06; (4)ACD/BCF (pH 5.5): 124.54; (5)ACD/BCF (pH 7.4): 124.54; (6)ACD/KOC (pH 5.5): 1100.11; (7)ACD/KOC (pH 7.4): 1100.11; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 45.82 Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 42.51 cm3; (14)Molar Volume: 129.5 cm3; (15)Surface Tension: 45.4 dyne/cm; (16)Density: 1.324 g/cm3; (17)Flash Point: 104.4 °C; (18)Enthalpy of Vaporization: 46.65 kJ/mol; (19)Boiling Point: 249 °C at 760 mmHg; (20)Vapour Pressure: 0.0372 mmHg at 25°C.
Uses of Benzene,4-chloro-2-methyl-1-nitro-: it can be used to produce N,N'-bis-(4-chloro-2-methyl-phenyl)-diazene N-oxide at the temperature of 50°C. It will need reagent Bu3Sb and solvent tetrahydrofuran. The reaction time is 1 hour. The yield is about 96%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. It is also harmful to aquatic organisms, it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection. This chemical should avoid release to the environment and you need refer to special instructions/safety data sheet when doing so.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=CC(=C1)Cl)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
(3)InChIKey: NSMZCUAVEOTJDS-UHFFFAOYSA-N