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CAS 778-94-9 2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 778-94-9

2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE

  • Product code: SSC-187326
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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, 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 778-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

778-94-9 / 2-nitro-4-(trifluoromethyl)benzonitrile

Standard CAS: 778-94-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
778-94-9
Multi CAS
Yes
Molecular Formula
C8F3H3N2O2
Molecular Weight
216.120000
Exact Mass
216.014662
InChI
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
InChIKey
BQCWLXXZTCLGSZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.81
TPSA
66.93

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
1.9
Consensus LogP
2.19
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-2.27

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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