Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1027157-11-4 / ethyl 2-(trifluoromethoxy)acetate
Ethyl 2-(trifluoromethoxy)acetate | RefChem:594056 | 842-298-2
Basic Information
CAS
1027157-11-4
Multi CAS
No
Molecular Formula
C5H7F3O3
Molecular Weight
172.100000
Exact Mass
172.034729
SMILES
CCOC(=O)COC(F)(F)F
InChI
InChI=1S/C5H7F3O3/c1-2-10-4(9)3-11-5(6,7)8/h2-3H2,1H3
InChIKey
UVYNDOUWYIODCV-UHFFFAOYSA-N
Synonyms
Ethyl 2-(trifluoromethoxy)acetate
RefChem:594056
842-298-2
Ethyl trifluoromethoxy-acetate
MFCD16617908
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
28.64
TPSA
35.53
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
1.6
Consensus LogP
1.21
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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