1-(4-Chlorophenyl)-2-nitroethene supplier

Name
1-(4-Chlorophenyl)-2-nitroethene
EINECS
CAS No. 706-07-0
Article Data85
CAS DataBase
Density 1.324 g/cm³
Solubility
Melting Point 112-116°C
Formula C₈H₆ClNO₂
Boiling Point 299 °C at 760 mmHg
Molecular Weight 183.594
Flash Point 134.6 °C
Transport Information
Appearance
Safety S36/37
Risk Codes R22;R43
Molecular Structure
Hazard Symbols
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;
PSA 45.82000
LogP 3.11060

1-(4-Chlorophenyl)-2-nitroethene 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.

Product Name

1-(4-Chlorophenyl)-2-nitroethene

1-(4-Chlorophenyl)-2-nitroethene Specification

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