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CAS 67801-07-4 (E)-3-(3-(Trifluoromethyl)phenyl)acrylic acid molecular structure lightbox
CAS RN: 67801-07-4

(E)-3-(3-(Trifluoromethyl)phenyl)acrylic acid

  • Product code: SSC-177554
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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: 25g
  • 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 67801-07-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

67801-07-4 / (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

Standard CAS: 67801-07-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67801-07-4
Multi CAS
Yes
Molecular Formula
C10F3H7O2
Molecular Weight
216.160000
Exact Mass
216.039814
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChIKey
KSBWHDDGWSYETA-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.11
TPSA
37.3

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
3
Consensus LogP
2.76
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.05

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

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