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CAS 50789-45-2 3-PHENOXYBENZONITRILE molecular structure lightbox
CAS RN: 50789-45-2

3-PHENOXYBENZONITRILE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260117 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-157536
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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: 5g, 0.1g, 0.25g, 25g, 1g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 50789-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Hong Kong Inquiry
25g >97% 2 In Stock Beijing Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry

50789-45-2 / 3-phenoxybenzonitrile

Standard CAS: 50789-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50789-45-2
Multi CAS
No
Molecular Formula
C13H9NO
Molecular Weight
195.220000
Exact Mass
195.068414
InChI
InChI=1S/C13H9NO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H
InChIKey
IBUQEIIFTPFARK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.67
TPSA
33.02

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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