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CAS 1119454-07-7 3,4-Difluoro-5-Nitrobenzonitrile molecular structure lightbox
CAS RN: 1119454-07-7

3,4-Difluoro-5-Nitrobenzonitrile

  • Product code: SSC-012423
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 1119454-07-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1119454-07-7 / 3,4-difluoro-5-nitrobenzonitrile

3,4-Difluoro-5-nitrobenzonitrile | MFCD11110377 | SCHEMBL31750678

Standard CAS: 1119454-07-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1119454-07-7
Multi CAS
Yes
Molecular Formula
C7H2F2N2O2
Molecular Weight
184.100000
Exact Mass
184.008434
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)F)C#N
InChI
InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(7(5)9)11(12)13/h1-2H
InChIKey
KMDZJXUOUOWZAK-UHFFFAOYSA-N
Synonyms
3,4-Difluoro-5-nitrobenzonitrile MFCD11110377 SCHEMBL31750678 DTXSID70661248 3,4-Difluoro-5-nitro-benzonitrile

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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