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CAS 261952-22-1 2-(TRIFLUOROMETHOXY)ANISOLE molecular structure lightbox
CAS RN: 261952-22-1

2-(TRIFLUOROMETHOXY)ANISOLE

  • Product code: SSC-123343
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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: 5g
  • 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 261952-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

261952-22-1 / 1-methoxy-2-(trifluoromethoxy)benzene

Standard CAS: 261952-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261952-22-1
Multi CAS
No
Molecular Formula
C8H7F3O2
Molecular Weight
192.130000
Exact Mass
192.039814
SMILES
COC1=CC=CC=C1OC(F)(F)F
InChI
InChI=1S/C8H7F3O2/c1-12-6-4-2-3-5-7(6)13-8(9,10)11/h2-5H,1H3
InChIKey
TUXDRFWDZPJPPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
39.68
TPSA
18.46

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
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)
-2.05

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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