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CAS 206559-46-8 4-BROMO-2-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 206559-46-8

4-BROMO-2-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

  • Product code: SSC-097329
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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 206559-46-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

206559-46-8 / 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene

Standard CAS: 206559-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206559-46-8
Multi CAS
No
Molecular Formula
C8H3BrF3NS
Molecular Weight
282.080000
Exact Mass
280.912170
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)N=C=S
InChI
InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKey
GWLIKBAQYRDIID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.83
TPSA
12.36

LogP / Solubility

WLOGP
4.2
MLOGP
3.71
XLogP3
4.9
Consensus LogP
4.27
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

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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