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CAS 865149-70-8 3-(Difluoromethoxy)phenylisothiocyanate molecular structure lightbox
CAS RN: 865149-70-8

3-(Difluoromethoxy)phenylisothiocyanate

  • Product code: SSC-195641
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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 865149-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

865149-70-8 / 1-(difluoromethoxy)-3-isothiocyanatobenzene

Standard CAS: 865149-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865149-70-8
Multi CAS
No
Molecular Formula
C8F2H5NOS
Molecular Weight
201.200000
Exact Mass
201.005991
InChI
InChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-2-6(4-7)11-5-13/h1-4,8H
InChIKey
WVUHUSMEEQIPKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.76
TPSA
21.59

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
4.6
Consensus LogP
3.43
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.8

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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