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1529-68-6

Basic Information
CAS No.: 1529-68-6
Name: 1,2,3,4-Tetrabromobutane
Article Data: 14
Molecular Structure:
Molecular Structure of 1529-68-6 (1,2,3,4-Tetrabromobutane)
Formula: C4H6Br4
Molecular Weight: 373.708
Synonyms: Fire Guard 5000;NSC 505;Tetrabromobutane;
EINECS: 216-221-2
Density: 2.524 g/cm3
Melting Point: 40-41oC
Boiling Point: 309.609 °C at 760 mmHg
Flash Point: 138.338 °C
Risk Codes: R20/21; R36/37/38; R42/43; R65
PSA: 0.00000
LogP: 3.30320
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  • 1529-68-6             C4H6Br4                 1,2,3,4-Tetrabromobutane

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Specification

This chemical is called 1,2,3,4-Tetrabromobutane, and its CAS registry number is 1529-68-6. With the molecular formula of C4H6Br4, its molecular weight is 373.71. Additionally, it's used as flame fetardant for self-extinguishing polystyrene foam.

Other characteristics of the 1,2,3,4-Tetrabromobutane can be summarised as followings: (1)ACD/LogP: 4.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.69; (4)ACD/LogD (pH 7.4): 4.69; (5)ACD/BCF (pH 5.5): 2154.04; (6)ACD/BCF (pH 7.4): 2154.04; (7)ACD/KOC (pH 5.5): 8463.3; (8)ACD/KOC (pH 7.4): 8463.3; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 51.42 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 20.38×10-24cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 2.524 g/cm3; (19)Flash Point: 138.3 °C; (20)Enthalpy of Vaporization: 52.84 kJ/mol; (21)Boiling Point: 309.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00115 mmHg at 25°C.

Production method of this chemical: The 1,2,3,4-Tetrabromobutane could be obtained by the reactant of 2-bromo-butane. This reaction needs the reagent of bromine. The yield is 9 %. In addition, this reaction should be taken for 15 minutes at the temperature of 100 °C.

You can still convert the following datas into molecular structure:
1.SMILES: BrC(CBr)C(Br)CBr
2.InChI: InChI=1/C4H6Br4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2
3.InChIKey: HGRZLIGHKHRTRE-UHFFFAOYAE