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CAS 89223-58-5 5-CHLORO-2-(TRIFLUOROMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 89223-58-5

5-CHLORO-2-(TRIFLUOROMETHYL)BENZONITRILE

  • Product code: SSC-201104
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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
  • Available purity: ＞95%
  • 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 89223-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

89223-58-5 / 5-chloro-2-(trifluoromethyl)benzonitrile

Standard CAS: 89223-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89223-58-5
Multi CAS
No
Molecular Formula
C8H3CLF3N
Molecular Weight
205.560000
Exact Mass
204.990611
InChI
InChI=1S/C8H3ClF3N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H
InChIKey
YURDICUHGJLUCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
41.17
TPSA
23.79

LogP / Solubility

WLOGP
3.23
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.68

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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