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CAS 471937-78-7 3-(Trifluoromethoxy)phenylisothiocyanate molecular structure lightbox
CAS RN: 471937-78-7

3-(Trifluoromethoxy)phenylisothiocyanate

  • Product code: SSC-154148
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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 471937-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

471937-78-7 / 1-isothiocyanato-3-(trifluoromethoxy)benzene

Standard CAS: 471937-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
471937-78-7
Multi CAS
No
Molecular Formula
C8F3H4NOS
Molecular Weight
219.190000
Exact Mass
218.996569
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-2-6(4-7)12-5-14/h1-4H
InChIKey
HMLWHJZZNJAFOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.81
TPSA
21.59

LogP / Solubility

WLOGP
3.32
MLOGP
2.92
XLogP3
4.9
Consensus LogP
3.71
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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