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CAS 40718-13-6 Benzene, 2-chloro-4-nitro-1-[3-(trifluoroMethyl)phenoxy]- molecular structure lightbox
CAS RN: 40718-13-6

Benzene, 2-chloro-4-nitro-1-[3-(trifluoroMethyl)phenoxy]-

  • Product code: SSC-149051
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40718-13-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
1g >97% 2 In Stock Beijing Inquiry

40718-13-6 / 2-chloro-4-nitro-1-[3-(trifluoromethyl)phenoxy]benzene

Standard CAS: 40718-13-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40718-13-6
Multi CAS
Yes
Molecular Formula
C13H7CLF3NO3
Molecular Weight
317.650000
Exact Mass
317.006655
InChI
InChI=1S/C13H7ClF3NO3/c14-11-7-9(18(19)20)4-5-12(11)21-10-3-1-2-8(6-10)13(15,16)17/h1-7H
InChIKey
CKJFVJCOFJYOOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
69.62
TPSA
52.37

LogP / Solubility

WLOGP
5.06
MLOGP
4.47
XLogP3
4.8
Consensus LogP
4.78
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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