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CAS 2740-88-7 4-FLUOROBENZYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 2740-88-7

4-FLUOROBENZYL ISOTHIOCYANATE

  • Product code: SSC-126640
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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 2740-88-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2740-88-7 / 1-fluoro-4-(isothiocyanatomethyl)benzene

Standard CAS: 2740-88-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2740-88-7
Multi CAS
Yes
Molecular Formula
C8FH6NS
Molecular Weight
167.210000
Exact Mass
167.020499
InChI
InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
LPVNPJMEWWUFHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.13
TPSA
12.36

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
3.3
Consensus LogP
2.62
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.02

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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