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CAS 401-79-6 3-Methylbenzotrifluoride molecular structure lightbox
CAS RN: 401-79-6

3-Methylbenzotrifluoride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-148071
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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 401-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

401-79-6 / 1-methyl-3-(trifluoromethyl)benzene

Standard CAS: 401-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
401-79-6
Multi CAS
No
Molecular Formula
C8F3H7
Molecular Weight
160.140000
Exact Mass
160.049985
InChI
InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
InChIKey
VJYXZJGDFJJDGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
36.18
TPSA
0.0000

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
3.3
Consensus LogP
2.99
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-1.56

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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