CAS RN: 4522-93-4
Ethyl Pentafluorobenzoate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: ICTP1419
- Purity/Analytical Methods: >98.0%(GC)
4522-93-4 / ethyl 2,3,4,5,6-pentafluorobenzoate
Basic Information
CAS
4522-93-4
Multi CAS
No
Molecular Formula
C9H5F5O2
Molecular Weight
240.130000
Exact Mass
240.020970
SMILES
CCOC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
InChIKey
DFUDMSIRGGTHGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.19
TPSA
26.3
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.37
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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- CAS RN: 378-75-6
- Product Code: ICTP1352
- Purity/Analytical method: >98.0%(GC)
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