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CAS 108221-68-7 Ethyl 2-bromo-3,3,3-trifluoropropanoate molecular structure lightbox
CAS RN: 108221-68-7

Ethyl 2-bromo-3,3,3-trifluoropropanoate

  • Product code: SSC-009479
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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: 0.25g
  • 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 108221-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

108221-68-7 / ethyl 2-bromo-3,3,3-trifluoropropanoate

ethyl 2-bromo-3,3,3-trifluoropropanoate | Ethyl 2-bromo-3,3,3-trifluoropropionate | MFCD18641866

Standard CAS: 108221-68-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108221-68-7
Multi CAS
No
Molecular Formula
C5H6BrF3O2
Molecular Weight
235.000000
Exact Mass
233.950330
SMILES
CCOC(=O)C(C(F)(F)F)Br
InChI
InChI=1S/C5H6BrF3O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2H2,1H3
InChIKey
UXBCOJMNNCGGCY-UHFFFAOYSA-N
Synonyms
ethyl 2-bromo-3,3,3-trifluoropropanoate Ethyl 2-bromo-3,3,3-trifluoropropionate MFCD18641866 Propanoic acid, 2-bromo-3,3,3-trifluoro-, ethyl ester SCHEMBL27964961

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
35.4
TPSA
26.3

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2.4
Consensus LogP
1.98
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.82

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
2

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] 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, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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