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| CAS No.: | 618-62-2 |
|---|---|
| Name: | 3,5-Dichloronitrobenzene |
| Article Data: | 29 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C6H3Cl2NO2 |
| Molecular Weight: | 192.001 |
| Synonyms: | 1,3-Dichloro-5-nitrobenzene;3,5-Dichloro-1-nitrobenzene;NSC 53841;NSC 60642; |
| EINECS: | 210-557-3 |
| Density: | 1.533 g/cm3 |
| Melting Point: | 64-65 °C(lit.) |
| Boiling Point: | 247.4 °C at 760 mmHg |
| Flash Point: | 103.4 °C |
| Solubility: | insoluble |
| Appearance: | Orange to brown crystals |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3077 |
| PSA: | 45.82000 |
| LogP: | 3.42480 |
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Specification
The Benzene,1,3-dichloro-5-nitro-, with CAS registry number 618-62-2, belongs to the following product categories: (1)Chlorine Compounds; (2)Nitro Compounds; (3)Nitrogen Compounds; (4)Organic Building Blocks; (5)Alpha sort; (6)D; (7)DAlphabetic; (8)DIA - DIC; (9)Pesticides & Metabolites. It has the systematic name of 1,3-dichloro-5-nitrobenzene. This chemical is a kind of orange to brown crystals. And the main use of this chemical is for the pesticide and medicines intermediates.
Physical properties of Benzene,1,3-dichloro-5-nitro-: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 203.27; (6)ACD/BCF (pH 7.4): 203.27; (7)ACD/KOC (pH 5.5): 1562.18; (8)ACD/KOC (pH 7.4): 1562.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 42.58 cm3; (15)Molar Volume: 125.1 cm3; (16)Polarizability: 16.88×10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Enthalpy of Vaporization: 46.49 kJ/mol; (19)Vapour Pressure: 0.0404 mmHg at 25°C.
Uses of Benzene,1,3-dichloro-5-nitro-: it can be used to produce 1-(benzyloxy)-3,5-dichlorbenzol. This reaction will need reagents KOH, tetrabutylammonium bromid (TBB) and solvent various. The reaction time is 25 hour(s). The yield is about 93%.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1,3-dichloro-5-nitro- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc([N+]([O-])=O)cc(Cl)c1
(2)InChI: InChI=1/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
(3)InChIKey: RNABGKOKSBUFHW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
(5)Std. InChIKey: RNABGKOKSBUFHW-UHFFFAOYSA-N