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CAS 103879-29-4 3-CHLORO-4,5-DIFLUOROBENZONITRILE molecular structure lightbox
CAS RN: 103879-29-4

3-CHLORO-4,5-DIFLUOROBENZONITRILE

  • Product code: SSC-005526
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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: ＞97%
  • 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 103879-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

103879-29-4 / 3-chloro-4,5-difluorobenzonitrile

3-chloro-4,5-difluorobenzonitrile | MFCD18415562 | 3-Chloro-4,5-difluoro-benzonitrile

Standard CAS: 103879-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103879-29-4
Multi CAS
No
Molecular Formula
C7H2ClF2N
Molecular Weight
173.550000
Exact Mass
172.984383
SMILES
C1=C(C=C(C(=C1F)F)Cl)C#N
InChI
InChI=1S/C7H2ClF2N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKey
YJCJTNTXRXNHER-UHFFFAOYSA-N
Synonyms
3-chloro-4,5-difluorobenzonitrile MFCD18415562 3-Chloro-4,5-difluoro-benzonitrile SCHEMBL8463144 SCHEMBL29891425

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
36.08
TPSA
23.79

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.01

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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