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CAS 105836-29-1 ethyl 3-broMo-3,3-difluoropropanoate molecular structure lightbox
CAS RN: 105836-29-1

ethyl 3-broMo-3,3-difluoropropanoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250328 50mg Out of stock Inquiry
  • Product code: SSC-007523
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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 105836-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

105836-29-1 / ethyl 3-bromo-3,3-difluoropropanoate

ethyl 3-bromo-3,3-difluoropropanoate | Propanoic acid, 3-bromo-3,3-difluoro-, ethyl ester | DTXSID60447699

Standard CAS: 105836-29-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105836-29-1
Multi CAS
No
Molecular Formula
C5H7BrF2O2
Molecular Weight
217.010000
Exact Mass
215.959750
SMILES
CCOC(=O)CC(F)(F)Br
InChI
InChI=1S/C5H7BrF2O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKey
TUEMOTWJONNCFM-UHFFFAOYSA-N
Synonyms
ethyl 3-bromo-3,3-difluoropropanoate Propanoic acid, 3-bromo-3,3-difluoro-, ethyl ester DTXSID60447699 RefChem:594893 DTXCID50398520

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.12
TPSA
26.3

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.68

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)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501

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