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CAS 957207-58-8 Methyl 4-bromo-2-(trifluoromethyl)benzoate molecular structure lightbox
CAS RN: 957207-58-8

Methyl 4-bromo-2-(trifluoromethyl)benzoate

  • Product code: SSC-211376
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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: 10g
  • 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 957207-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

957207-58-8 / methyl 4-bromo-2-(trifluoromethyl)benzoate

Standard CAS: 957207-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957207-58-8
Multi CAS
No
Molecular Formula
BC9H6O2Rf3
Molecular Weight
283.040000
Exact Mass
281.950330
InChI
InChI=1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h2-4H,1H3
InChIKey
PFBLWQAOLPCMIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.48
TPSA
26.3

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly 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)
-2.14

Drug-likeness / Medicinal Chemistry

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

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