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CAS 63968-85-4 2-(Trifluoromethoxy)benzonitrile molecular structure lightbox
CAS RN: 63968-85-4

2-(Trifluoromethoxy)benzonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250805 100g In stock Tianjin Inquiry
Batchno.20250917 10g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260106 25g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250404 5g In stock Shanghai Inquiry
  • Product code: SSC-173752
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 63968-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Beijing Inquiry
5g >97% 4 In Stock Hong Kong Inquiry
10g >97% 4 In Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

63968-85-4 / 2-(trifluoromethoxy)benzonitrile

Standard CAS: 63968-85-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63968-85-4
Multi CAS
Yes
Molecular Formula
C8F3H4NO
Molecular Weight
187.120000
Exact Mass
187.024498
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKey
ACNBBQGAWMHXLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.84
TPSA
33.02

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.8
Consensus LogP
2.47
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.12

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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