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CAS 622-59-3 p-Tolyl Isothiocyanate molecular structure lightbox
CAS RN: 622-59-3

p-Tolyl Isothiocyanate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250905 100g In stock Shanghai, Shandong Inquiry
Batchno.20260409 1g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20250825 25g In stock Shanghai, Guangdong Inquiry
Batchno.20251025 5g In stock Shandong, Hebei Inquiry
  • Product code: SSC-171279
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 622-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 2 In Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

622-59-3 / 1-isothiocyanato-4-methylbenzene

Standard CAS: 622-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
622-59-3
Multi CAS
No
Molecular Formula
C8H7NS
Molecular Weight
149.210000
Exact Mass
149.029920
InChI
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey
ABQKHKWXTUVKGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.87
TPSA
12.36

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
3.9
Consensus LogP
3.01
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-1.69

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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