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CAS 17318-03-5 3-FLUOROPHENYLMAGNESIUM BROMIDE molecular structure lightbox
CAS RN: 17318-03-5

3-FLUOROPHENYLMAGNESIUM BROMIDE

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  • Product code: starshine_CAS17318-03-5
  • Purity/Analytical Methods: >99.0%
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17318-03-5 / magnesium;fluorobenzene;bromide

Standard CAS: 17318-03-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17318-03-5
Multi CAS
No
Molecular Formula
C6H4BrFMg
Molecular Weight
199.300000
Exact Mass
197.933080
SMILES
C1=C[C-]=CC(=C1)F.[Mg+2].[Br-]
InChI
InChI=1S/C6H4F.BrH.Mg/c7-6-4-2-1-3-5-6;;/h1-2,4-5H;1H;/q-1;;+2/p-1
InChIKey
DTKMKZYEOXZPQZ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
Molar refractivity
30.99
TPSA
0.0000

LogP / Solubility

WLOGP
-1.75
MLOGP
-1.54
XLogP3
-1.75
Consensus LogP
-1.68
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
0.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.5
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)
-5.18

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)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H225 (43.5%): Highly Flammable liquid and vapor [Danger Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501

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