CAS RN: 70783-75-4
2-CHLORO-4-TRIFLUOROMETHOXYPHENOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS70783-75-4
- Purity/Analytical Methods: >99.0%
70783-75-4 / 2-chloro-4-(trifluoromethoxy)phenol
Basic Information
CAS
70783-75-4
Multi CAS
Yes
Molecular Formula
C7H4CLF3O2
Molecular Weight
212.550000
Exact Mass
211.985192
InChI
InChI=1S/C7H4ClF3O2/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3,12H
InChIKey
LSTYNKXVEMLNBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.8
TPSA
29.46
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3.6
Consensus LogP
3.04
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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