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CAS 756895-72-4 1-CHLORO-4-ETHYNYL-2-FLUORO-BENZENE molecular structure lightbox
CAS RN: 756895-72-4

1-CHLORO-4-ETHYNYL-2-FLUORO-BENZENE

  • Product code: SSC-185131
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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 756895-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

756895-72-4 / 1-chloro-4-ethynyl-2-fluorobenzene

Standard CAS: 756895-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
756895-72-4
Multi CAS
No
Molecular Formula
C8H4CLF
Molecular Weight
154.570000
Exact Mass
153.998556
InChI
InChI=1S/C8H4ClF/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
InChIKey
NNYXHVINXMFJNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.35
TPSA
0.0000

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.9
Consensus LogP
2.51
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-1.92

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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