[email protected]
CAS 22227-59-4 2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid molecular structure lightbox
CAS RN: 22227-59-4

2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250629 1g In stock Inquiry
Batchno.20260419 250mg In stock Inquiry
Batchno.20250323 5g In stock Inquiry
  • Product code: SSC-106897
GET A QUOTE
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
Request Bulk Quote

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 22227-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

22227-59-4 / 2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid

Standard CAS: 22227-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22227-59-4
Multi CAS
No
Molecular Formula
C8H3ClF3NO4
Molecular Weight
269.560000
Exact Mass
268.970270
SMILES
C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H3ClF3NO4/c9-6-4(7(14)15)1-3(8(10,11)12)2-5(6)13(16)17/h1-2H,(H,14,15)
InChIKey
PSRPKTROFCUEOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.07
TPSA
80.44

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us