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CAS 384-22-5 2-Nitrobenzotrifluoride molecular structure lightbox
CAS RN: 384-22-5

2-Nitrobenzotrifluoride

  • Product code: SSC-146029
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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: 10g, 25g, 5g, 100g
  • 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 384-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 5 In Stock Shanghai Inquiry
25g ≥97% 4 In Stock Shanghai Inquiry
5g ≥97% 3 In Stock Shanghai Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

384-22-5 / 1-nitro-2-(trifluoromethyl)benzene

Standard CAS: 384-22-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
384-22-5
Multi CAS
No
Molecular Formula
C7F3H4NO2
Molecular Weight
191.110000
Exact Mass
191.019413
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
InChIKey
NDZJSUCUYPZXPR-UHFFFAOYSA-N

Physical Properties

Melting Point
88 to 90 °F (NTP, 1992)
Boiling Point
219 to 221 °F at 20 mmHg (NTP, 1992)
Physical Description
2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992) Yellow solid; [CAMEO] Colorless crystalline solid; mp = 31-32 deg C
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.1
TPSA
43.14

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.03

Drug-likeness / Medicinal Chemistry

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

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