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CAS 1644-88-8 2-(Trifluoromethoxy)nitrobenzene molecular structure lightbox
CAS RN: 1644-88-8

2-(Trifluoromethoxy)nitrobenzene

  • Product code: SSC-071839
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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: 25g, 5g, 1g, 10g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 1644-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 4 In Stock Shanghai Inquiry
5g >97% 2 In Stock Beijing Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Hong Kong Inquiry
100g >97% 1 In Stock Hong Kong Inquiry

1644-88-8 / 1-nitro-2-(trifluoromethoxy)benzene

Standard CAS: 1644-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1644-88-8
Multi CAS
No
Molecular Formula
C7H4F3NO3
Molecular Weight
207.110000
Exact Mass
207.014327
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OC(F)(F)F
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-4-2-1-3-5(6)11(12)13/h1-4H
InChIKey
YTWBYJAWWKTPOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
39.78
TPSA
52.37

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.21

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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