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CAS 709-21-7 PHENYL-2,2,2-TRIFLUOROETHYL-KETONE molecular structure lightbox
CAS RN: 709-21-7

PHENYL-2,2,2-TRIFLUOROETHYL-KETONE

  • Product code: SSC-180593
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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 709-21-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

709-21-7 / 3,3,3-trifluoro-1-phenylpropan-1-one

Standard CAS: 709-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
709-21-7
Multi CAS
No
Molecular Formula
C9F3H7O
Molecular Weight
188.150000
Exact Mass
188.044899
InChI
InChI=1S/C9H7F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
LBWMQVOHFPLVBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.44
TPSA
17.07

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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