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CAS 4044-65-9 1,4-Phenylene Diisothiocyanate molecular structure lightbox
CAS RN: 4044-65-9

1,4-Phenylene Diisothiocyanate

Product Availability

Choose a grade to view its available package options.

6 package records4 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260328 100g In stock Shanghai Inquiry
Batchno.20250103 1g In stock Shandong, Chongqing Inquiry
Batchno.20250725 25g In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250710 5g In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260121 1g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260509 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-148615
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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 4044-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

4044-65-9 / 1,4-diisothiocyanatobenzene

Standard CAS: 4044-65-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4044-65-9
Multi CAS
No
Molecular Formula
C8H4N2S2
Molecular Weight
192.300000
Exact Mass
191.981590
InChI
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKey
OMWQUXGVXQELIX-UHFFFAOYSA-N

Physical Properties

Melting Point
270 °F (EPA, 1998) 132 °C
Physical Description
Bitoscanate appears as odorless colorless crystals. Melting point 132 °C.
Appearance
Colorless needles Yellowish-white, crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.81
TPSA
24.72

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
4.7
Consensus LogP
3.55
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.65

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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