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CAS 1123172-88-2 3,5-Difluoro-4-nitrobenzonitrile molecular structure lightbox
CAS RN: 1123172-88-2

3,5-Difluoro-4-nitrobenzonitrile

  • Product code: SSC-012776
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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: 0.25g, 1g, 5g, 10g, 25g
  • 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 1123172-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

1123172-88-2 / 3,5-difluoro-4-nitrobenzonitrile

3,5-Difluoro-4-nitrobenzonitrile | MFCD13193247 | 3,5-difluoro-4-nitro-benzonitrile

Standard CAS: 1123172-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1123172-88-2
Multi CAS
No
Molecular Formula
C7H2F2N2O2
Molecular Weight
184.100000
Exact Mass
184.008434
SMILES
C1=C(C=C(C(=C1F)[N+](=O)[O-])F)C#N
InChI
InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(9)7(5)11(12)13/h1-2H
InChIKey
NZIZYTSUHGNYMD-UHFFFAOYSA-N
Synonyms
3,5-Difluoro-4-nitrobenzonitrile MFCD13193247 3,5-difluoro-4-nitro-benzonitrile SCHEMBL309612 DTXSID50724426

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.73
TPSA
66.93

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately 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)
-2.6

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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