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CAS 22479-78-3 4-(4-nitrophenoxy)phenol molecular structure lightbox
CAS RN: 22479-78-3

4-(4-nitrophenoxy)phenol

  • Product code: SSC-109891
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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: ≥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 22479-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22479-78-3 / 4-(4-nitrophenoxy)phenol

Standard CAS: 22479-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22479-78-3
Multi CAS
No
Molecular Formula
C12H9NO4
Molecular Weight
231.200000
Exact Mass
231.053158
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)O
InChI
InChI=1S/C12H9NO4/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8,14H
InChIKey
DCCDSAOUQRQDEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.28
TPSA
72.6

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.5
Consensus LogP
3.11
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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