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CAS 6590-96-1 2,4-Dichlorophenyl Isothiocyanate molecular structure lightbox
CAS RN: 6590-96-1

2,4-Dichlorophenyl Isothiocyanate

  • Product code: SSC-175527
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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: 25g
  • 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 6590-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

6590-96-1 / 2,4-dichloro-1-isothiocyanatobenzene

Standard CAS: 6590-96-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6590-96-1
Multi CAS
Yes
Molecular Formula
C7H3CL2NS
Molecular Weight
204.080000
Exact Mass
202.936326
InChI
InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey
WVBNZZHGECFCSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.15
TPSA
12.36

LogP / Solubility

WLOGP
3.73
MLOGP
3.28
XLogP3
4.6
Consensus LogP
3.87
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

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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