CAS RN: 55117-15-2
2-Chloro-6-fluorobenzyl Chloride
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTC1081
- Purity/Analytical Methods: >98.0%(GC)
55117-15-2 / 1-chloro-2-(chloromethyl)-3-fluorobenzene
Basic Information
CAS
55117-15-2
Multi CAS
No
Molecular Formula
C7H5CL2F
Molecular Weight
179.020000
Exact Mass
177.975234
InChI
InChI=1S/C7H5Cl2F/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
InChIKey
MJGOLNNLNQQIHR-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.97
TPSA
0.0000
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
3
Consensus LogP
3.02
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
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
