CAS RN: 1589-82-8
Benzylmagnesium Bromide (ca. 18% in Tetrahydrofuran, ca. 0.9mol/L)
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
- Product code: ICTB3976
1589-82-8 / magnesium;methanidylbenzene;bromide
Basic Information
CAS
1589-82-8
Multi CAS
No
Molecular Formula
C7H7BrMg
Molecular Weight
195.340000
Exact Mass
193.958150
SMILES
[CH2-]C1=CC=CC=C1.[Mg+2].[Br-]
InChI
InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;1H;/q-1;;+2/p-1
InChIKey
QGEFGPVWRJCFQP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
36.66
TPSA
0.0000
LogP / Solubility
WLOGP
-1.51
MLOGP
-1.33
XLogP3
-1.51
Consensus LogP
-1.45
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.32
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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![CAS 1397288-30-0 [5,15-Bis(phenylethynyl)-10,20-bis[(triisopropylsilyl)ethynyl]porphyrinato]magnesium(II) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b4314-jpgcontextbwfzdgvyfhjvb3r8ndqxmzh8aw1hz2uvanblz3xoywqvagi3lzg5mjkwndqzotgxmtavqjqzmtquanbnfgy2ndu4ntezyzziotyznwqxmta4zgm4zwy4nzc4ngfmm2ezmgu4nwvkzjhmyme0odk3zmq5ymfhmzjkyta5mjk.jpeg)
