CAS RN: 81778-09-8
2-Chloro-5-fluorobenzyl Bromide
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTC2359
- Purity/Analytical Methods: >96.0%(GC)
81778-09-8 / 2-(bromomethyl)-1-chloro-4-fluorobenzene
Basic Information
CAS
81778-09-8
Multi CAS
No
Molecular Formula
C7H5BRCLF
Molecular Weight
223.470000
Exact Mass
221.924720
InChI
InChI=1S/C7H5BrClF/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2
InChIKey
AUVLFQDKJFSFIX-UHFFFAOYSA-N
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
44.04
TPSA
0.0000
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
