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CAS No.: | 24774-58-1 |
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Name: | 2,5-Dibromohexane |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C6H12Br2 |
Molecular Weight: | 243.969 |
Synonyms: | 2,5-dibromo-hexane;Hexane,2,5-dibromo;EINECS 246-457-1; |
EINECS: | 246-457-1 |
Density: | 1.577 g/cm3 |
Melting Point: | 38°C |
Boiling Point: | 209.2 °C at 760 mmHg |
Flash Point: | 82 °C |
Appearance: | Clear colorless to pale yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/38-36/37/38 |
Safety: | 26-36/37/39-37/39 |
PSA: | 0.00000 |
LogP: | 3.33340 |
The Hexane, 2,5-dibromo-, with the CAS registry number 24774-58-1 and EINECS registry number 246-457-1, has the systematic name of 2,5-dibromohexane. It is a kind of clear colorless to pale yellow liquid, and belongs to the product category of Industrial/Fine Chemicals. And the molecular formula of the chemical is C6H12Br2.
The characteristics of Hexane, 2,5-dibromo- are as followings: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 243.41; (6)ACD/BCF (pH 7.4): 243.41; (7)ACD/KOC (pH 5.5): 1777.24; (8)ACD/KOC (pH 7.4): 1777.24; (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: 1.496; (14)Molar Refractivity: 45.22 cm3; (15)Molar Volume: 154.6 cm3; (16)Polarizability: 17.92×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.577 g/cm3; (19)Flash Point: 82 °C; (20)Enthalpy of Vaporization: 42.73 kJ/mol; (21)Boiling Point: 209.2 °C at 760 mmHg; (22)Vapour Pressure: 0.296 mmHg at 25°C.
Preparation of Hexane, 2,5-dibromo-: This chemical can be prepared by hexane-2,5-diol. The reaction will need reagent ZnBr2/HBr. The reaction time is 45 minutes with temperature of 120-130°C, and the yield is about 50%.
Uses of Hexane, 2,5-dibromo-: It can be used to produce 2,5-dimethyl-tetrahydro-thiophene. This reaction will need reagent sodium sulfide nonahydrate, and the menstruum dimethylsulfoxide. The reaction time is 0.5 hours with temperature of 150°C, and the yield is about 94.8%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C)CCC(Br)C
(2)InChI: InChI=1/C6H12Br2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3
(3)InChIKey: MQYLGFBWOZXHHF-UHFFFAOYAZ