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CAS 80277-41-4 (2-FLUORO-PHENYL)-OXO-ACETONITRILE molecular structure lightbox
CAS RN: 80277-41-4

(2-FLUORO-PHENYL)-OXO-ACETONITRILE

  • Product code: SSC-189198
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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: 10g
  • 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 80277-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

80277-41-4 / 2-fluorobenzoyl cyanide

Standard CAS: 80277-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80277-41-4
Multi CAS
No
Molecular Formula
C8FH4NO
Molecular Weight
149.120000
Exact Mass
149.027692
InChI
InChI=1S/C8H4FNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H
InChIKey
IVSCDQIYFFRLFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.34
TPSA
40.86

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.8
Consensus LogP
1.56
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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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