CAS RN: 770-11-6
(ChlorodifluoroMethoxy)benzene
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS770-11-6
- Purity/Analytical Methods: >99.0%
770-11-6 / [chloro(difluoro)methoxy]benzene
Basic Information
CAS
770-11-6
Multi CAS
No
Molecular Formula
C7H5CLF2O
Molecular Weight
178.560000
Exact Mass
177.999699
InChI
InChI=1S/C7H5ClF2O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
InChIKey
UCFJMYVFTUOACF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
37.87
TPSA
9.23
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
3.4
Consensus LogP
2.92
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.78
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
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