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114499-45-5

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Basic Information
CAS No.: 114499-45-5
Name: 3 7-DIMETHYLOCTYLMAGNESIUM BROMIDE 1.0&
Article Data: 2
Molecular Structure:
Molecular Structure of 114499-45-5 (3 7-DIMETHYLOCTYLMAGNESIUM BROMIDE 1.0&)
Formula: C10H21BrMg
Molecular Weight: 245.48
Synonyms: 3,7-Dimethyloctylmagnesium bromide solution;
Density: 0.856 g/mL at 25 °C
Boiling Point: 159.7 °C at 760 mmHg
Flash Point: 82.4 °C
Hazard Symbols: HighlyF+;HarmfulXn
Risk Codes: 12-19-22-66-67
Safety: 9-16-29-33
Transport Information: UN 1155
PSA: 0.00000
LogP: 4.65210
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Specification

The Magnesium,bromo(3,7-dimethyloctyl)-, with the CAS registry number of 114499-45-5, is also known as 3,7-Dimethyloctylmagnesium bromide solution. It belongs to the product categories of Alkyl; Grignard Reagents; Organometallic Reagents. Its molecular formula is C10H21BrMg and molecular weight is 245.48. What's more, its systematic name is Magnesium bromide 3,7-dimethyloctan-1-ide. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the Magnesium,bromo(3,7-dimethyloctyl)- are: (1)ACD/LogP: 5.70; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 12671; (6)ACD/BCF (pH 7.4): 12671; (7)ACD/KOC (pH 5.5): 30087; (8)ACD/KOC (pH 7.4): 30087; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å2; (13)Flash Point: 82.4 °C; (14)Enthalpy of Vaporization: 38 kJ/mol; (15)Boiling Point: 159.7 °C at 760 mmHg; (16)Vapour Pressure: 3.21 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful if swallowed. Its vapours may cause drowsiness and dizziness. In addition, keep it away from sources of ignition - No smoking. And you should take precautionary measures against static discharges.

You can still convert the following datas into molecular structure:
(1) SMILES: [Mg+2].[Br-].[CH2-]CC(C)CCCC(C)C
(2) InChI: InChI=1/C10H21.BrH.Mg/c1-5-10(4)8-6-7-9(2)3;;/h9-10H,1,5-8H2,2-4H3;1H;/q-1;;+2/p-1
(3) InChIKey: UBZNSHABNFIFHK-REWHXWOFAG