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| CAS No.: | 706-07-0 |
|---|---|
| Name: | 1-(4-Chlorophenyl)-2-nitroethene |
| Molecular Structure: | |
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| Formula: | C8H6ClNO2 |
| Molecular Weight: | 183.594 |
| Synonyms: | Styrene,p-chloro-b-nitro- (6CI,7CI,8CI);1-(2-Nitrovinyl)-4-chlorobenzene;1-(p-Chlorophenyl)-2-nitroethene;1-Chloro-4-(2-nitroethenyl)benzene;2-(4-Chlorophenyl)-1-nitroethene;4-Chloro-b-nitrostyrene;4-Chloro-w-nitrostyrene;NSC 2547;p-Chloro-b-nitrostyrene; |
| Density: | 1.324 g/cm3 |
| Melting Point: | 112-116°C |
| Boiling Point: | 299 °C at 760 mmHg |
| Flash Point: | 134.6 °C |
| Hazard Symbols: |
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| Risk Codes: | R22;R43 |
| Safety: | S36/37 |
| PSA: | 45.82000 |
| LogP: | 3.11060 |
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Specification
The 1-(4-Chlorophenyl)-2-nitroethene with the 706-07-0, is also called 1-Chloro-4-(2-nitrovinyl)benzene; trans-4-Chloro-beta-nitrostyrene.The systematic name is Benzene, 1-chloro-4-(2-nitroethenyl)- (9CI). Its molecular formula is C8H6ClNO2. This chemical belongs to the following product categories: (1)Ethanes/ethenes; (2)Alkenyl; (3)Halogenated Hydrocarbons; (4)Organic Building Blocks.
The properties of the chemical are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.92; (6)ACD/BCF (pH 7.4): 62.92; (7)ACD/KOC (pH 5.5): 674.84; (8)ACD/KOC (pH 7.4): 674.84; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 48.42 cm3; (15)Molar Volume: 138.6 cm3; (16)Polarizability: 19.19×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Enthalpy of Vaporization: 51.74 kJ/mol; (19)Vapour Pressure: 0.00218 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of 4-chloro-benzaldehyde and nitromethane.
This reaction needs reagent sulfated zirconia at microwave irradiation. The reaction time is 40 s. The yield is 92%.
Uses: This chemical can react with 2-hydroxy-5-methoxy-benzaldehyde, to product 2-(4-chloro-phenyl)-6-methoxy-3-nitro-2H-chromene.
This reaction needs reagent Et3N . The reaction time is 18 hours. The yield is 78%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(/C=C/[N+]([O-])=O)cc1
(2)InChI: InChI=1/C8H6ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 387mg/kg (387mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985. | |
| mouse | LDLo | intraperitoneal | 15mg/kg (15mg/kg) | Bollettino Chimico Farmaceutico. Vol. 100, Pg. 93, 1961. |