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CAS 4404-45-9 HEXYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 4404-45-9

HEXYL ISOTHIOCYANATE

Product Availability

Choose a grade to view its available package options.

7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250426 100g In stock Inquiry
Batchno.20260123 25g In stock Inquiry
Batchno.20251002 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 100g Out of stock Inquiry
Batchno.20250116 1g In stock Shanghai Inquiry
Batchno.20251227 25g In stock Tianjin, Chengdu Inquiry
Batchno.20250109 5g In stock Shanghai Inquiry
  • Product code: SSC-152108
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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 4404-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

4404-45-9 / 1-isothiocyanatohexane

Standard CAS: 4404-45-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4404-45-9
Multi CAS
Yes
Molecular Formula
C7H13NS
Molecular Weight
143.250000
Exact Mass
143.076871
InChI
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey
WXYAXKKXIGHXDS-UHFFFAOYSA-N

Physical Properties

Boiling Point
218.00 to 219.00 °C. @ 760.00 mm Hg
Density
0.931-0.941 (20°)
Physical Description
Colourless to yellow liquid; sharp green irritating aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
44.04
TPSA
12.36

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
3.9
Consensus LogP
2.97
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
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)
-1.7

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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