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CAS 780-31-4 METHYL 4-(TRIFLUOROMETHOXY)BENZOATE molecular structure lightbox
CAS RN: 780-31-4

METHYL 4-(TRIFLUOROMETHOXY)BENZOATE

  • Product code: SSC-187554
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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 780-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

780-31-4 / methyl 4-(trifluoromethoxy)benzoate

Standard CAS: 780-31-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
780-31-4
Multi CAS
Yes
Molecular Formula
C9F3H7O3
Molecular Weight
220.140000
Exact Mass
220.034729
InChI
InChI=1S/C9H7F3O3/c1-14-8(13)6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3
InChIKey
JFFLBWZTJAWGNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.46
TPSA
35.53

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
3.5
Consensus LogP
2.65
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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