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CAS 454-90-0 3-Methoxybenzotrifluoride molecular structure lightbox
CAS RN: 454-90-0

3-Methoxybenzotrifluoride

  • Product code: SSC-153145
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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: 100g
  • 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 454-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

454-90-0 / 1-methoxy-3-(trifluoromethyl)benzene

Standard CAS: 454-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
454-90-0
Multi CAS
Yes
Molecular Formula
C8F3H7O
Molecular Weight
176.140000
Exact Mass
176.044899
InChI
InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
InChIKey
XHONYVFDZSPELQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38
TPSA
9.23

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-1.87

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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