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CAS 21397-07-9 2-Chloro-3-fluoronitrobenzene molecular structure lightbox
CAS RN: 21397-07-9

2-Chloro-3-fluoronitrobenzene

  • Product code: SSC-102577
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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: ＞97%
  • 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 21397-07-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

21397-07-9 / 2-chloro-1-fluoro-3-nitrobenzene

Standard CAS: 21397-07-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21397-07-9
Multi CAS
No
Molecular Formula
C6H3ClFNO2
Molecular Weight
175.540000
Exact Mass
174.983634
SMILES
C1=CC(=C(C(=C1)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H
InChIKey
NJZSQTMICFLABM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.06
TPSA
43.14

LogP / Solubility

WLOGP
2.39
MLOGP
2.1
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.1

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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