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CAS 110003-22-0 4,5,5-TRIFLUOROPENT-4-ENOIC ACID molecular structure lightbox
CAS RN: 110003-22-0

4,5,5-TRIFLUOROPENT-4-ENOIC ACID

  • Product code: SSC-011273
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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: ≥97%
  • 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 110003-22-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

110003-22-0 / 4,5,5-trifluoropent-4-enoic acid

4,5,5-trifluoropent-4-enoic Acid | DTXSID90382089 | RefChem:285090

Standard CAS: 110003-22-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110003-22-0
Multi CAS
No
Molecular Formula
C5H5F3O2
Molecular Weight
154.090000
Exact Mass
154.024164
SMILES
C(CC(=O)O)C(=C(F)F)F
InChI
InChI=1S/C5H5F3O2/c6-3(5(7)8)1-2-4(9)10/h1-2H2,(H,9,10)
InChIKey
YWHZHTHRRXAUFQ-UHFFFAOYSA-N
Synonyms
4,5,5-trifluoropent-4-enoic Acid DTXSID90382089 RefChem:285090 DTXCID10333114 MFCD00156072

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.22
TPSA
37.3

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
0.8
Consensus LogP
1.47
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.29

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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