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CAS 6590-94-9 3,4-Dichlorophenyl Isothiocyanate molecular structure lightbox
CAS RN: 6590-94-9

3,4-Dichlorophenyl Isothiocyanate

Product Availability

Choose a grade to view its available package options.

10 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260121 100g In stock Inquiry
Batchno.20251112 1g In stock Inquiry
Batchno.20251012 25g In stock Inquiry
Batchno.20250407 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251103 100g In stock Shanghai Inquiry
Batchno.20250223 1g In stock Shanghai Inquiry
Batchno.20260502 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20260505 25g In stock Shanghai, Wuhan Inquiry
Batchno.20260112 500g In stock Shanghai Inquiry
Batchno.20250302 5g In stock Shanghai Inquiry
  • Product code: SSC-175525
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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: 5g
  • Available purity: ＞97%
  • 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 6590-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

6590-94-9 / 1,2-dichloro-4-isothiocyanatobenzene

Standard CAS: 6590-94-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6590-94-9
Multi CAS
No
Molecular Formula
C7H3CL2NS
Molecular Weight
204.080000
Exact Mass
202.936326
InChI
InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
OSBIEFWIIINTNJ-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
4.8
Consensus LogP
3.94
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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