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CAS 402-31-3 1,3-Bis(trifluoromethyl)benzene molecular structure lightbox
CAS RN: 402-31-3

1,3-Bis(trifluoromethyl)benzene

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250515 25g / 100g / 500g / 2.5kg / 10kg / 12X500g Confirm by inquiry Shanghai, Shandong, Guangdong 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250117 5g In stock Shanghai Inquiry
  • Product code: SSC-148258
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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: 500g
  • 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 402-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ＞97% 0 Out of Stock Hong Kong Inquiry

402-31-3 / 1,3-bis(trifluoromethyl)benzene

Standard CAS: 402-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
402-31-3
Multi CAS
No
Molecular Formula
C8F6H4
Molecular Weight
214.110000
Exact Mass
214.021719
InChI
InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChIKey
SJBBXFLOLUTGCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
6
Molar refractivity
36.45
TPSA
0.0000

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
3.8
Consensus LogP
3.6
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38

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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