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2-Chlorostyrene

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Name

2-Chlorostyrene

EINECS 218-026-8
CAS No. 2039-87-4 Density 1.088 g/cm3
PSA 0.00000 LogP 2.98300
Solubility Insoluble in water Melting Point -63.1 °C
Formula C8H7Cl Boiling Point 189.382 °C at 760 mmHg
Molecular Weight 138.597 Flash Point 60.443 °C
Transport Information UN 1993 3/PG 3 Appearance clear colourless to light yellow liquid
Safety 53-23-36/37/39-45-26-36 Risk Codes 45-20/22-36/37/38
Molecular Structure Molecular Structure of 2039-87-4 (2-Chlorostyrene) Hazard Symbols IrritantXi, ToxicT
Synonyms

Styrene,o-chloro- (7CI,8CI);1-Chloro-2-(ethenyl)benzene;1-Chloro-2-vinylbenzene;NSC 18601;o-Chlorostyrene;o-Chlorovinylbenzene;1-chloro-2-ethenylbenzene;

Article Data 46

2-Chlorostyrene Consensus Reports

Reported in EPA TSCA Inventory.

2-Chlorostyrene Standards and Recommendations

OSHA PEL: TWA 50 ppm; STEL 75 ppm
ACGIH TLV: TWA 50 ppm; STEL 75 ppm

2-Chlorostyrene Specification

The o-Chlorostyrene, with the CAS registry number 2039-87-4 and EINECS registry number 218-026-8, has the systematic name of 1-chloro-2-ethenylbenzene. And the molecular formula of this chemical is C8H7Cl. It is a kind of clear colourless to light yellow liquid, and belongs to the following product categories:Styrenes; High Refractive Index MonomersPolymer Science; Monomers; Photonic and Optical Materials; Styrene and Functionalized Styrene Monomers; Waveguide Materials. What's more, it should be stored in the refrigerator.
 
The physical properties of o-Chlorostyrene are as following: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.554; (4)ACD/LogD (pH 7.4): 3.554; (5)ACD/BCF (pH 5.5): 296.046; (6)ACD/BCF (pH 7.4): 296.046; (7)ACD/KOC (pH 5.5): 2044.579; (8)ACD/KOC (pH 7.4): 2044.579; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 42.072 cm3; (15)Molar Volume: 127.332 cm3; (16)Polarizability: 16.679×10-24cm3; (17)Surface Tension: 34.282 dyne/cm; (18)Density: 1.088 g/cm3; (19)Flash Point: 60.443 °C; (20)Enthalpy of Vaporization: 40.816 kJ/mol; (21)Boiling Point: 189.382 °C at 760 mmHg; (22)Vapour Pressure: 0.79 mmHg at 25°C.

Uses of o-Chlorostyrene: It can react with 6-oxo-6H-pyran-3-carboxylic acid methyl ester to produce 2'-chloro-biphenyl-4-carboxylic acid methyl ester. This reaction will need catalyst 10% Pd/C, and the solvent m-xylene. The reaction time is 10 hours with temperature of 140°C, and the yield is about 82%.

o-Chlorostyrene can react with 6-oxo-6H-pyran-3-carboxylic acid methyl ester to produce 2'-chloro-biphenyl-4-carboxylic acid methyl ester

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation and if swallowed. What's more, it may cause cancer. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Avoid exposure - obtain special instruction before use; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: C=Cc1ccccc1Cl
(2)InChI: InChI=1/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
(3)InChIKey: ISRGONDNXBCDBM-UHFFFAOYAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 4230uL/kg (4.23mL/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION
National Technical Information Service. Vol. OTS0555044,
rat LD50 oral 3810uL/kg (3.81mL/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
National Technical Information Service. Vol. OTS0555044,

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