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CAS 1233952-97-0 1-Ethoxy-3-fluoro-2-nitrobenzene molecular structure lightbox
CAS RN: 1233952-97-0

1-Ethoxy-3-fluoro-2-nitrobenzene

  • Product code: SSC-027092
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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: 1g
  • 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 1233952-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1233952-97-0 / 1-ethoxy-3-fluoro-2-nitrobenzene

Standard CAS: 1233952-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233952-97-0
Multi CAS
No
Molecular Formula
C8H8FNO3
Molecular Weight
185.150000
Exact Mass
185.048821
SMILES
CCOC1=C(C(=CC=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C8H8FNO3/c1-2-13-7-5-3-4-6(9)8(7)10(11)12/h3-5H,2H2,1H3
InChIKey
QPCBMQYUILGWJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.22
TPSA
52.37

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.34

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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