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CAS 99578-68-4 Diethyl [4-(Trifluoromethyl)benzyl]phosphonate molecular structure lightbox
CAS RN: 99578-68-4

Diethyl [4-(Trifluoromethyl)benzyl]phosphonate

  • Product code: SSC-213242
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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 99578-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

99578-68-4 / 1-(diethoxyphosphorylmethyl)-4-(trifluoromethyl)benzene

Standard CAS: 99578-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99578-68-4
Multi CAS
No
Molecular Formula
C12F3H16O3P
Molecular Weight
296.220000
Exact Mass
296.078916
InChI
InChI=1S/C12H16F3O3P/c1-3-17-19(16,18-4-2)9-10-5-7-11(8-6-10)12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKey
NTQKMIQYHZLRSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
66.01
TPSA
35.53

LogP / Solubility

WLOGP
4.47
MLOGP
3.95
XLogP3
2.6
Consensus LogP
3.67
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

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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