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CAS 3038-47-9 2-(Trifluoromethyl)phenylacetonitrile molecular structure lightbox
CAS RN: 3038-47-9

2-(Trifluoromethyl)phenylacetonitrile

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 1g In stock Shanghai Inquiry
Batchno.20260118 25g In stock Shandong Inquiry
Batchno.20250125 5g In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: SSC-134729
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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: 1g, 5g, 10g, 25g
  • 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 3038-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

3038-47-9 / 2-[2-(trifluoromethyl)phenyl]acetonitrile

Standard CAS: 3038-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3038-47-9
Multi CAS
Yes
Molecular Formula
C9F3H6N
Molecular Weight
185.150000
Exact Mass
185.045234
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
InChIKey
QXDCZSJGEUSERL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.76
TPSA
23.79

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-1.88

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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