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CAS 206559-57-1 2,5-DIFLUOROPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 206559-57-1

2,5-DIFLUOROPHENYL ISOTHIOCYANATE

  • Product code: SSC-097331
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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 206559-57-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

206559-57-1 / 1,4-difluoro-2-isothiocyanatobenzene

Standard CAS: 206559-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206559-57-1
Multi CAS
No
Molecular Formula
C7H3F2NS
Molecular Weight
171.170000
Exact Mass
170.995427
SMILES
C1=CC(=C(C=C1F)N=C=S)F
InChI
InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey
QVIDXDRFMDPVLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.04
TPSA
12.36

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
3.5
Consensus LogP
2.86
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-1.85

Drug-likeness / Medicinal Chemistry

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

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