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CAS 137131-12-5 Ethyl 5,5,5-trifluoropent-2-enoate molecular structure lightbox
CAS RN: 137131-12-5

Ethyl 5,5,5-trifluoropent-2-enoate

  • Product code: SSC-046638
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 137131-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

137131-12-5 / ethyl (E)-5,5,5-trifluoropent-2-enoate

Standard CAS: 137131-12-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137131-12-5
Multi CAS
No
Molecular Formula
C7H9F3O2
Molecular Weight
182.140000
Exact Mass
182.055464
SMILES
CCOC(=O)/C=C/CC(F)(F)F
InChI
InChI=1S/C7H9F3O2/c1-2-12-6(11)4-3-5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3+
InChIKey
OSBSWFYMPMCZIA-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.45
TPSA
26.3

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.37

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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