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CAS 3456-75-5 5-FLUORO-2-NITROPHENYLACETONITRILE molecular structure lightbox
CAS RN: 3456-75-5

5-FLUORO-2-NITROPHENYLACETONITRILE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250504 1g / 5g / 25g Confirm by inquiry Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS3456-75-5
  • Purity/Analytical Methods: >99.0%
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3456-75-5 / 2-(5-fluoro-2-nitrophenyl)acetonitrile

Standard CAS: 3456-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3456-75-5
Multi CAS
No
Molecular Formula
C8FH5N2O2
Molecular Weight
180.140000
Exact Mass
180.033506
InChI
InChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
InChIKey
YETOJTGGLXHUCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.37
TPSA
66.93

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.5
Consensus LogP
1.63
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.54

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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