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CAS 1093397-72-8 4-hydroxy-3-(trifluoromethoxy)benzonitrile molecular structure lightbox
CAS RN: 1093397-72-8

4-hydroxy-3-(trifluoromethoxy)benzonitrile

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260128 100mg In stock Shanghai Inquiry
Batchno.20260214 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20260620 1g In stock Shanghai Inquiry
Batchno.20250805 250mg In stock Shanghai Inquiry
Batchno.20250320 5g In stock Shenzhen Inquiry
  • Product code: SSC-010603
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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 1093397-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1093397-72-8 / 4-hydroxy-3-(trifluoromethoxy)benzonitrile

4-hydroxy-3-(trifluoromethoxy)benzonitrile | MFCD18397473 | SCHEMBL3644863

Standard CAS: 1093397-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093397-72-8
Multi CAS
No
Molecular Formula
C8H4F3NO2
Molecular Weight
203.120000
Exact Mass
203.019413
SMILES
C1=CC(=C(C=C1C#N)OC(F)(F)F)O
InChI
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3,13H
InChIKey
RBWKUPCGMZTOSC-UHFFFAOYSA-N
Synonyms
4-hydroxy-3-(trifluoromethoxy)benzonitrile MFCD18397473 SCHEMBL3644863 CL9724 AKOS030527394

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.5
TPSA
53.25

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
1.8
Consensus LogP
1.95
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-2.42

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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