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CAS 128446-34-4 3-FLUORO-4-NITROTOLUENE molecular structure lightbox
CAS RN: 128446-34-4

3-FLUORO-4-NITROTOLUENE

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 100g In stock Shanghai, Shenzhen Inquiry
Batchno.20260611 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250629 25g In stock Shanghai Inquiry
Batchno.20260604 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-035725
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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: >98%
  • 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 128446-34-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >98% 0 Out of Stock Shanghai Inquiry

128446-34-4 / (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,15,40-tris(hydroxymethyl)-10,20,25,30,35-pentakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

Standard CAS: 128446-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128446-34-4
Multi CAS
No
Molecular Formula
C63H110O45
Molecular Weight
1587.500000
Exact Mass
1586.631911
SMILES
CC(COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)CO)CO)O)O)O
InChI
InChI=1S/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey
WZMOWQCNPFDWPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
108
Fraction Csp3
1
Rotatable bonds
23
H-bond acceptors
45
H-bond donors
24
Molar refractivity
338.14
TPSA
679.35

LogP / Solubility

WLOGP
-15.38
MLOGP
-13.37
XLogP3
-15.7
Consensus LogP
-14.82
Log S (ESOL)
1.53
Class (ESOL)
Highly soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
0.03
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-23.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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