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CAS 85578-47-8 2-chloro-1-nitro-4-(trifluoroMethoxy)benzene molecular structure lightbox
CAS RN: 85578-47-8

2-chloro-1-nitro-4-(trifluoroMethoxy)benzene

  • Product code: SSC-194025
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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: ＞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 85578-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

85578-47-8 / 2-chloro-1-nitro-4-(trifluoromethoxy)benzene

Standard CAS: 85578-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85578-47-8
Multi CAS
No
Molecular Formula
C7H3CLF3NO3
Molecular Weight
241.550000
Exact Mass
240.975355
InChI
InChI=1S/C7H3ClF3NO3/c8-5-3-4(15-7(9,10)11)1-2-6(5)12(13)14/h1-3H
InChIKey
KUVUJRJQWFVOMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.79
TPSA
52.37

LogP / Solubility

WLOGP
3.15
MLOGP
2.77
XLogP3
3.6
Consensus LogP
3.17
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.96

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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