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CAS 121905-60-0 M-TOLYLMAGNESIUM CHLORIDE molecular structure lightbox
CAS RN: 121905-60-0

M-TOLYLMAGNESIUM CHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 100mL / 500ml Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS121905-60-0
  • Purity/Analytical Methods: >99.0%
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121905-60-0 / magnesium;methylbenzene;chloride

Standard CAS: 121905-60-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121905-60-0
Multi CAS
No
Molecular Formula
C7H7ClMg
Molecular Weight
150.890000
Exact Mass
150.008670
SMILES
CC1=CC=C[C-]=C1.[Mg+2].[Cl-]
InChI
InChI=1S/C7H7.ClH.Mg/c1-7-5-3-2-4-6-7;;/h2-3,5-6H,1H3;1H;/q-1;;+2/p-1
InChIKey
YIDAONIIDXWYSC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
35.77
TPSA
0.0000

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.4
XLogP3
-1.58
Consensus LogP
-1.52
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
0.34
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.67
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)
-4.76

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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