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106-96-7

Basic Information
CAS No.: 106-96-7
Name: 1-Propyne,3-bromo-
Molecular Structure:
Molecular Structure of 106-96-7 (1-Propyne,3-bromo-)
Formula: C3H3Br
Molecular Weight: 118.9599
Synonyms: Propyne,3-bromo- (8CI);1-Bromo-2-propyne;2-Propynyl bromide;3-Bromo-1-propyne;NSC 8801;Propargyl bromide;1-propyne, 3-bromo-;3-bromoprop-1-yne;Propargyl Bromide;Propyne, 3-bromo-;
EINECS: 203-447-1
Density: 1.586 g/cm3
Melting Point: -61°C
Boiling Point: 90 °C at 760 mmHg
Flash Point: 17.1 °C
Solubility: insoluble in water, but soluble in alcohol, ether, chloroform, carbon tetrachloride and carbon disulfide
Appearance: colorless to light yellow liquid
Hazard Symbols: FlammableF,ToxicT
Risk Codes: 11-25-36/37/38-63
Safety: 16-26-28A-37/39-45
Transport Information: UN 2345 3/PG 2
PSA: 0.00000
LogP: 1.01450
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Specification

The Propargyl bromide, with the CAS registry number 106-96-7 and EINECS registry number  203-447-1, has the systematic name and IUPAC name of 3-bromoprop-1-yne. And the molecular formula of this chemical is C3H3Br. It is a kind of yellow solution, and belongs to the following product categories: Alkyl bromide; Acetylenes; Functionalized Acetylenes. It is a kind of light sensitive chemical, and should be stored in the refrigerator. What's more, it is denser than water and insoluble in water, but soluble in alcohol, ether, chloroform, carbon tetrachloride and carbon disulfide. And its vapors are heavier than air.

The physical properties of Propargyl bromide are as following: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.96; (6)ACD/BCF (pH 7.4): 5.96; (7)ACD/KOC (pH 5.5): 124.88; (8)ACD/KOC (pH 7.4): 124.88; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 21.5 cm3; (15)Molar Volume: 75 cm3; (16)Polarizability: 8.52×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.586 g/cm3; (19)Flash Point: 17.1 °C; (20)Enthalpy of Vaporization: 31.64 kJ/mol; (21)Boiling Point: 90 °C at 760 mmHg; (22)Vapour Pressure: 64.6 mmHg at 25°C.

Preparation of Propargyl bromide: It can be prepared by propargyl alcohol and phosphonium bromide. Add hydrogen bromide and the solution into the reaction bulb, and drop propargyl alcohol with stirring in the presence of catalyst of CuBr and Cu. Heat up after propargyl alcohol is over, and then rectify it, the Propargyl bromide is obtained.
CH≡C—CH2OH+PBr3 → CH≡C—CH2Br

Uses of Propargyl bromide: It is used in organic syntheses, preparation of resins and perfume intermediates. It is also used to prepare several derivatives of acetylene. What's more, it is also used in the synthesise of antifungal drug.

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical, and irritates eyes, respiratory system and skin. It is also toxic if swallowed, and has possible risk of harm to the unborn child. Therefore, you had better take the following instructions: Wear suitable, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep away from sources of ignition - No smoking; After contact with skin, wash immediately with plenty of ... (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: BrCC#C
(2)InChI: InChI=1/C3H3Br/c1-2-3-4/h1H,3H2
(3)InChIKey: YORCIIVHUBAYBQ-UHFFFAOYAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 29ug/kg (0.029mg/kg)   "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 76, 1969.
rat LD50 oral 53mg/kg (53mg/kg)   Bulletin of the Entomological Society of America. Vol. 12, Pg. 161, 1966.

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