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3-Bromopropene/ Allyl Bromide CAS No.:106-95-6

3-Bromopropene/ Allyl Bromide CAS No.:106-95-6

Allyl bromide Specification The 3-Bromopropene, with the CAS registry number 106-95-6, is also known as Allyl bromide. It belongs to the product categories of Pharmaceutical Intermediates; Omega-Unsaturated Halides; Biochemistry; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides;...

Name

Allyl bromide

EINECS

203-446-6

CAS No.

106-95-6

Density

1.398 g/cm3

Solubility

insoluble in water

Melting Point

-119 ºC

Formula

C3H5Br

Boiling Point

68.107 ºC at 760 mmHg

Molecular Weight

120.99

Flash Point

-1 ºC

Transport Information

UN 1099 3/PG 1

Appearance

Colorless liquid

Safety

16-26-36/37/39-45-60-61

Risk Codes

11-23/25-34-50

Molecular Structure

1.jpg

Hazard Symbols

2(001).jpgF,


6.jpgT,


4(001).jpgN

Synonyms

Propene,3-bromo- (8CI);1-Bromo-2-propene;2-Propenyl bromide;3-Bromo-1-propene;3-Bromopropene;3-Bromopropylene;NSC 7596;




Allyl bromide Specification

The 3-Bromopropene, with the CAS registry number 106-95-6, is also known as Allyl bromide. It belongs to the product categories of Pharmaceutical Intermediates; Omega-Unsaturated Halides; Biochemistry; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; Reagents for Oligosaccharide Synthesis. Its EINECS registry number is 203-446-6. This chemical's molecular formula is C3H5Br and molecular weight is 120.98. What's more, both its IUPAC name and systematic name are the same which is called 3-Bromoprop-1-ene. It is an alkylating agent used in synthesis of polymers, pharmaceuticals, allyls and other organic compounds. Physically, 3-Bromopropene is a clear liquid with an intense, acrid, and persistent smell.

Physical properties about 3-Bromopropene are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.502; (6)ACD/BCF (pH 7.4): 13.502; (7)ACD/KOC (pH 5.5): 224.264; (8)ACD/KOC (pH 7.4): 224.264; (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: 1.455; (14)Molar Refractivity: 23.405 cm3; (15)Molar Volume: 86.331 cm3; (16)Surface Tension: 24.797 dyne/cm; (17)Density: 1.401 g/cm3; (18)Enthalpy of Vaporization: 30.24 kJ/mol; (19)Boiling Point: 68.107 °C at 760 mmHg; (20)Vapour Pressure: 153.455 mmHg at 25 °C.

Preparation of 3-Bromopropene: this chemical can be prepared by 3-Chloro-propene. This reaction needs reagent HBr and solvent CH2Cl2 at temperature of 25 °C. The reaction time is 0.5 hours. The yield is 2 %.

1.jpg

Uses of 3-Bromopropene: it is used to produce other chemicals. For example, it can react with Piperidine to get 1-Allyl-piperidine. The reaction occurs with solvent benzene at temperature of 95-100 °C. The yield is 37 %.

2.jpg

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contacting. In addition, This chemical is highly flammable and it may catch fire in contact with air and only need briefly contact with an ignition source. So it may cause burns. What's more, it is toxic by inhalation and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. This material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:

(1) SMILES: C=CCBr

(2) InChI: InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2

(3) InChIKey: BHELZAPQIKSEDF-UHFFFAOYSA-N


The toxicity data is as follows:

Organism

Test Type

Route

Reported Dose  (Normalized Dose)

Effect

Source

mammal (species unspecified)

LC50

inhalation

4110mg/m3 (4110mg/m3)


Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974.

mouse

LD50

intraperitoneal

48mg/kg (48mg/kg)


Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976.

rat

LC50

inhalation

10gm/m3/30M (10000mg/m3)


Fiziologicheski Aktivnye Veshchestva. Physiologically Active Substances. Vol. 7, Pg. 35, 1975.

rat

LD50

oral

120mg/kg (120mg/kg)


JAT, Journal of Applied Toxicology. Vol. 9, Pg. 235, 1989.

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