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| CAS No.: | 18495-27-7 |
|---|---|
| Name: | 1-BROMO-2-OCTYNE |
| Article Data: | 58 |
| Molecular Structure: | |
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| Formula: | C8H13Br |
| Molecular Weight: | 189.095 |
| Synonyms: | 1-Bromo-2-octyne;2-Octynyl bromide; |
| Density: | 1.203 g/cm3 |
| Boiling Point: | 195.9 °C at 760 mmHg |
| Flash Point: | 72.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 0.00000 |
| LogP: | 2.96500 |
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Specification
This chemical is called 2-Octyne, 1-bromo-, and its systematic name is 1-Bromooct-2-yne. With the molecular formula of C8H13Br, its molecular weight is 189.09. The CAS registry number of this chemical is 18495-27-7.
Other characteristics of the 2-Octyne, 1-bromo- can be summarised as followings: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 551.81; (6)ACD/BCF (pH 7.4): 551.81; (7)ACD/KOC (pH 5.5): 3192.81; (8)ACD/KOC (pH 7.4): 3192.81; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.482; (13)Molar Refractivity: 44.84 cm3; (14)Molar Volume: 157 cm3; (15)Polarizability: 17.77×10-24cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Density: 1.203 g/cm3; (18)Flash Point: 72.5 °C; (19)Enthalpy of Vaporization: 41.44 kJ/mol; (20)Boiling Point: 195.9 °C at 760 mmHg; (21)Vapour Pressure: 0.575 mmHg at 25°C.
Production method of this chemical: The 2-Octyne, 1-bromo- could be obtained by the reactant of oct-2-yn-1-ol. This reaction needs the reagent of PBr3.
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Uses of this chemical: The 2-Octyne, 1-bromo- could react with prop-2-yn-1-ol, and obtain the undeca-2,5-diyn-1-ol. This reaction needs the reagent of EtMgBr.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: BrCC#CCCCCC
2.InChI: InChI=1/C8H13Br/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
3.InChIKey: QKPBYOBXEXNWOA-UHFFFAOYAB