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CAS 918321-24-1 Methyl 2,3,4-trifluoro-5-nitrobenzoate molecular structure lightbox
CAS RN: 918321-24-1

Methyl 2,3,4-trifluoro-5-nitrobenzoate

  • Product code: SSC-205279
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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: ＞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 918321-24-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

918321-24-1 / methyl 2,3,4-trifluoro-5-nitrobenzoate

Standard CAS: 918321-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
918321-24-1
Multi CAS
No
Molecular Formula
C8F3H4NO4
Molecular Weight
235.120000
Exact Mass
235.009242
InChI
InChI=1S/C8H4F3NO4/c1-16-8(13)3-2-4(12(14)15)6(10)7(11)5(3)9/h2H,1H3
InChIKey
KLHGRWQHRLWLEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.31
TPSA
69.44

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.88

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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